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Modes */ + src: local('Lora Regular'), local('Lora-Regular'), + url('../fonts/lora/lora-v12-latin-regular.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/lora/lora-v12-latin-regular.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/lora/lora-v12-latin-regular.woff') format('woff'), /* Modern Browsers */ + url('../fonts/lora/lora-v12-latin-regular.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/lora/lora-v12-latin-regular.svg#Lora') format('svg'); /* Legacy iOS */ +} + +/* lora-700 - latin */ +@font-face { + font-family: 'Lora'; + font-style: normal; + font-weight: 700; + src: url('../fonts/lora/lora-v12-latin-700.eot'); /* IE9 Compat Modes */ + src: local('Lora Bold'), local('Lora-Bold'), + url('../fonts/lora/lora-v12-latin-700.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/lora/lora-v12-latin-700.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/lora/lora-v12-latin-700.woff') format('woff'), /* Modern Browsers */ + url('../fonts/lora/lora-v12-latin-700.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/lora/lora-v12-latin-700.svg#Lora') format('svg'); /* Legacy iOS */ +} + +/* lora-italic - latin */ +@font-face { + font-family: 'Lora'; + font-style: italic; + font-weight: 400; + src: url('../fonts/lora/lora-v12-latin-italic.eot'); /* IE9 Compat Modes */ + src: local('Lora Italic'), local('Lora-Italic'), + url('../fonts/lora/lora-v12-latin-italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/lora/lora-v12-latin-italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/lora/lora-v12-latin-italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/lora/lora-v12-latin-italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/lora/lora-v12-latin-italic.svg#Lora') format('svg'); /* Legacy iOS */ +} + +/* lora-700italic - latin */ +@font-face { + font-family: 'Lora'; + font-style: italic; + font-weight: 700; + src: url('../fonts/lora/lora-v12-latin-700italic.eot'); /* IE9 Compat Modes */ + src: local('Lora Bold Italic'), local('Lora-BoldItalic'), + url('../fonts/lora/lora-v12-latin-700italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/lora/lora-v12-latin-700italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/lora/lora-v12-latin-700italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/lora/lora-v12-latin-700italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/lora/lora-v12-latin-700italic.svg#Lora') format('svg'); /* Legacy iOS */ +} + +/* open-sans-300 - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: normal; + font-weight: 300; + src: url('../fonts/open-sans/open-sans-v15-latin-300.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Light'), local('OpenSans-Light'), + url('../fonts/open-sans/open-sans-v15-latin-300.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-300.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-300.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-300.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-300.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-300italic - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: italic; + font-weight: 300; + src: url('../fonts/open-sans/open-sans-v15-latin-300italic.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Light Italic'), local('OpenSans-LightItalic'), + url('../fonts/open-sans/open-sans-v15-latin-300italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-300italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-300italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-300italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-300italic.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-regular - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: normal; + font-weight: 400; + src: url('../fonts/open-sans/open-sans-v15-latin-regular.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Regular'), local('OpenSans-Regular'), + url('../fonts/open-sans/open-sans-v15-latin-regular.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-regular.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-regular.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-regular.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-regular.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-italic - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: italic; + font-weight: 400; + src: url('../fonts/open-sans/open-sans-v15-latin-italic.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Italic'), local('OpenSans-Italic'), + url('../fonts/open-sans/open-sans-v15-latin-italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-italic.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-600 - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: normal; + font-weight: 600; + src: url('../fonts/open-sans/open-sans-v15-latin-600.eot'); /* IE9 Compat Modes */ + src: local('Open Sans SemiBold'), local('OpenSans-SemiBold'), + url('../fonts/open-sans/open-sans-v15-latin-600.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-600.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-600.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-600.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-600.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-600italic - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: italic; + font-weight: 600; + src: url('../fonts/open-sans/open-sans-v15-latin-600italic.eot'); /* IE9 Compat Modes */ + src: local('Open Sans SemiBold Italic'), local('OpenSans-SemiBoldItalic'), + url('../fonts/open-sans/open-sans-v15-latin-600italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-600italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-600italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-600italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-600italic.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-700 - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: normal; + font-weight: 700; + src: url('../fonts/open-sans/open-sans-v15-latin-700.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Bold'), local('OpenSans-Bold'), + url('../fonts/open-sans/open-sans-v15-latin-700.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-700.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-700.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-700.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-700.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-800 - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: normal; + font-weight: 800; + src: url('../fonts/open-sans/open-sans-v15-latin-800.eot'); /* IE9 Compat Modes */ + src: local('Open Sans ExtraBold'), local('OpenSans-ExtraBold'), + url('../fonts/open-sans/open-sans-v15-latin-800.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-800.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-800.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-800.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-800.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-700italic - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: italic; + font-weight: 700; + src: url('../fonts/open-sans/open-sans-v15-latin-700italic.eot'); /* IE9 Compat Modes */ + src: local('Open Sans Bold Italic'), local('OpenSans-BoldItalic'), + url('../fonts/open-sans/open-sans-v15-latin-700italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-700italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-700italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-700italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-700italic.svg#OpenSans') format('svg'); /* Legacy iOS */ +} + +/* open-sans-800italic - latin */ +@font-face { + font-family: 'Open Sans'; + font-style: italic; + font-weight: 800; + src: url('../fonts/open-sans/open-sans-v15-latin-800italic.eot'); /* IE9 Compat Modes */ + src: local('Open Sans ExtraBold Italic'), local('OpenSans-ExtraBoldItalic'), + url('../fonts/open-sans/open-sans-v15-latin-800italic.eot?#iefix') format('embedded-opentype'), /* IE6-IE8 */ + url('../fonts/open-sans/open-sans-v15-latin-800italic.woff2') format('woff2'), /* Super Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-800italic.woff') format('woff'), /* Modern Browsers */ + url('../fonts/open-sans/open-sans-v15-latin-800italic.ttf') format('truetype'), /* Safari, Android, iOS */ + url('../fonts/open-sans/open-sans-v15-latin-800italic.svg#OpenSans') format('svg'); /* Legacy iOS */ +} diff --git a/css/fonts/KaTeX_AMS-Regular.ttf b/css/fonts/KaTeX_AMS-Regular.ttf new file mode 100644 index 0000000000000000000000000000000000000000..e4aa43057c31aef72e9f5f3c70ff4f44b727e52b GIT binary patch literal 70972 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+ul.nestedCbList { + list-style-type: none; + padding-left: 1em; +} +form button.SelectAll { + display: block; +} +form fieldset.main { + padding: 10px; + border-style: solid; + border-width: 1px; +} +form input[type="submit"] { + margin-top:10px; +} +form label{ + padding-left: 5px; + padding-right: 5px; +} +form legend.required::after,form label.required::after { + content: " *"; + color: red; +} +form fieldset.table div { + display: table-row; +} + +form fieldset.table input, form fieldset.table select, form fieldset.table label { + display: table-cell; + margin: 3px; +} + +form fieldset.table label { + text-align: right; + vertical-align:middle; +} \ No newline at end of file diff --git a/css/highlight.min.css b/css/highlight.min.css new file mode 100644 index 00000000..5477a1b9 --- /dev/null +++ b/css/highlight.min.css @@ -0,0 +1 @@ +.hljs{display:block;overflow-x:auto;padding:0.5em;color:#333;background:#f8f8f8}.hljs-comment,.hljs-quote{color:#998;font-style:italic}.hljs-keyword,.hljs-selector-tag,.hljs-subst{color:#333;font-weight:bold}.hljs-number,.hljs-literal,.hljs-variable,.hljs-template-variable,.hljs-tag .hljs-attr{color:#008080}.hljs-string,.hljs-doctag{color:#d14}.hljs-title,.hljs-section,.hljs-selector-id{color:#900;font-weight:bold}.hljs-subst{font-weight:normal}.hljs-type,.hljs-class .hljs-title{color:#458;font-weight:bold}.hljs-tag,.hljs-name,.hljs-attribute{color:#000080;font-weight:normal}.hljs-regexp,.hljs-link{color:#009926}.hljs-symbol,.hljs-bullet{color:#990073}.hljs-built_in,.hljs-builtin-name{color:#0086b3}.hljs-meta{color:#999;font-weight:bold}.hljs-deletion{background:#fdd}.hljs-addition{background:#dfd}.hljs-emphasis{font-style:italic}.hljs-strong{font-weight:bold} \ No newline at end of file diff --git a/css/hugo-easy-gallery.css b/css/hugo-easy-gallery.css new file mode 100644 index 00000000..d78dfec8 --- /dev/null +++ b/css/hugo-easy-gallery.css @@ -0,0 +1,159 @@ +/* +Put this file in /static/css/hugo-easy-gallery.css +Documentation and licence at https://github.com/liwenyip/hugo-easy-gallery/ +*/ + + +/* +Grid Layout Styles +*/ +.gallery { + overflow: hidden; + margin: 10px; + max-width: 768px; +} +.gallery .box { + float: left; + position: relative; + /* Default: 1 tile wide */ + width: 100%; + padding-bottom: 100%; +} +@media only screen and (min-width : 365px) { + /* Tablet view: 2 tiles */ + .gallery .box { + width: 50%; + padding-bottom: 50%; + } +} +@media only screen and (min-width : 480px) { + /* Small desktop / ipad view: 3 tiles */ + .gallery .box { + width: 33.3%; + padding-bottom: 33.3%; /* */ + } +} +@media only screen and (min-width : 9999px) { + /* Medium desktop: 4 tiles */ + .box { + width: 25%; + padding-bottom: 25%; + } +} + +/* +Transition styles +*/ +.gallery.hover-transition figure, +.gallery.hover-effect-zoom .img, +.gallery:not(.caption-effect-appear) figcaption, +.fancy-figure:not(.caption-effect-appear) figcaption { + -webkit-transition: all 0.3s ease-in-out; + -moz-transition: all 0.3s ease-in-out; + -o-transition: all 0.3s ease-in-out; + transition: all 0.3s ease-in-out; +} +/* +figure styles +*/ +figure { + position:relative; /* purely to allow absolution positioning of figcaption */ + overflow: hidden; +} +.gallery figure { + position: absolute; + left: 5px; + right: 5px; + top: 5px; + bottom: 5px; +} +.gallery.hover-effect-grow figure:hover { + transform: scale(1.05); +} +.gallery.hover-effect-shrink figure:hover { + transform: scale(0.95); +} +.gallery.hover-effect-slidedown figure:hover { + transform: translateY(5px); +} +.gallery.hover-effect-slideup figure:hover { + transform: translateY(-5px); +} + +/* +img / a styles +*/ + +.gallery .img { + position: absolute; + left: 0; + right: 0; + top: 0; + bottom: 0; + background-size: cover; + background-position: 50% 50%; + background-repeat: no-repeat; +} +.gallery.hover-effect-zoom figure:hover .img { + transform: scale(1.05); +} +.gallery img { + display: none; /* only show the img if not inside a gallery */ +} +figure a { + position: absolute; + left: 0; + right: 0; + top: 0; + bottom: 0; +} + +/* +figcaption styles +*/ +.gallery figcaption, +.fancy-figure figcaption { + position: absolute; + bottom: 0; + left: 0; + right: 0; + background: #000; + color: #FFF; + text-align: center; + font-size: 75%; /* change this if you want bigger text */ + background: rgba(0, 0, 0, 0.5); + opacity: 1; + cursor: pointer; +} +.gallery.caption-position-none figcaption, +.fancy-figure.caption-position-none figcaption { + display: none; +} +.gallery.caption-position-center figcaption, +.fancy-figure.caption-position-center figcaption { + top: 0; + padding: 40% 5px; +} +.gallery.caption-position-bottom figcaption, +.fancy-figure.caption-position-bottom figcaption { + padding: 5px; +} +.gallery.caption-effect-fade figure:not(:hover) figcaption, +.gallery.caption-effect-appear figure:not(:hover) figcaption, +.fancy-figure.caption-effect-fade figure:not(:hover) figcaption, +.fancy-figure.caption-effect-appear figure:not(:hover) figcaption { + background: rgba(0, 0, 0, 0); + opacity: 0; +} +.gallery.caption-effect-slide.caption-position-bottom figure:not(:hover) figcaption, +.fancy-figure.caption-effect-slide.caption-position-bottom figure:not(:hover) figcaption { + margin-bottom: -100%; +} +.gallery.caption-effect-slide.caption-position-center figure:not(:hover) figcaption, +.fancy-figure.caption-effect-slide.caption-position-center figure:not(:hover) figcaption { + top: 100%; +} +figcaption p { + margin: auto; /* override style in theme */ +} + diff --git a/css/katex.min.css b/css/katex.min.css new file mode 100644 index 00000000..d6fb8374 --- /dev/null +++ b/css/katex.min.css @@ -0,0 +1 @@ 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+.container[role=main] { + margin-left: 0; + margin-right: 0; +} +} + +p { + line-height: 1.5; + margin: 6px 0; +} +p + p { + margin: 24px 0 6px 0; +} +p a { + /* text-decoration: underline */ + color: #008AFF; +} +h1,h2,h3,h4,h5,h6 { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + font-weight: 800; +} +a { + color: #008AFF; +} +a:hover, +a:focus { + color: #0085a1; +} +blockquote { + color: #808080; + font-style: italic; +} +blockquote p:first-child { + margin-top: 0; +} +hr.small { + max-width: 100px; + margin: 15px auto; + border-width: 4px; + border-color: inherit; + border-radius: 3px; +} + +.main-content { + padding-top: 80px; +} +@media only screen and (min-width: 768px) { + .main-content { + padding-top: 130px; + } +} + +.main-explain-area { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + padding: 15px inherit; +} + +.hideme { + display: none; +} + +div.panel-body a.list-group-item { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + font-weight: 800; + border-radius: 0; + border: none; + font-size: 16px; +} +div.panel-group .panel { + border-radius: 0; +} +div.panel-group .panel+.panel { + margin-top: 0; +} + +div.panel-body a.list-group-item.view-all { + font-weight: 600; +} + +::-moz-selection { + color: white; + text-shadow: none; + background: #0085a1; +} +::selection { + color: white; + text-shadow: none; + background: #0085a1; +} +img::selection { + color: white; + background: transparent; +} +img::-moz-selection { + color: white; + background: transparent; +} + +img { + display: block; + margin: auto; + max-width: 100%; +} + +.img-title { + width: 100%; +} + +.disqus-comments { + margin-top: 30px; +} + +@media only screen and (min-width: 768px) { + .disqus-comments { + margin-top: 40px; + } +} + +/* --- Navbar --- */ + +.navbar-custom { + background: #F5F5F5; + border-bottom: 1px solid #EAEAEA; + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; +} + +.navbar-custom .nav li a { + text-transform: uppercase; + font-size: 12px; + letter-spacing: 1px; +} + +.navbar-custom .navbar-brand, +.navbar-custom .nav li a { + font-weight: 800; + color: #404040; +} + +.navbar-custom .navbar-brand:hover, +.navbar-custom .navbar-brand:focus , +.navbar-custom .nav li a:hover, +.navbar-custom .nav li a:focus { + color: #0085a1; +} + +.navbar-custom .navbar-brand-logo { + padding-top: 0; + -webkit-transition: padding .5s ease-in-out; + -moz-transition: padding .5s ease-in-out; + transition: padding .5s ease-in-out; +} +.navbar-custom .navbar-brand-logo img { + height: 50px; + -webkit-transition: height .5s ease-in-out; + -moz-transition: height .5s ease-in-out; + transition: height .5s ease-in-out; +} +.navbar-custom.top-nav-short .navbar-brand-logo { + padding-top: 5px; +} +.navbar-custom.top-nav-short .navbar-brand-logo img { + height: 40px; +} + +@media only screen and (min-width: 768px) { + .navbar-custom { + padding: 20px 0; + -webkit-transition: background .5s ease-in-out,padding .5s ease-in-out; + -moz-transition: background .5s ease-in-out,padding .5s ease-in-out; + transition: background .5s ease-in-out,padding .5s ease-in-out; + } + + .navbar-custom.top-nav-short { + padding: 0; + } +} + +.navbar-custom .avatar-container { + opacity: 1; + visibility: visible; + position: absolute; + -webkit-transition: visibility 0.5s, opacity 0.5s ease-in-out; + -moz-transition: visibility 0.5s, opacity 0.5s ease-in-out; + transition: visibility 0.5s, opacity 0.5s ease-in-out; + left: 50%; + width: 50px; + margin-top: -25px; +} +.navbar-custom .avatar-container .avatar-img-border { + width: 100%; + border-radius: 50%; + margin-left: -50%; + display: inline-block; + box-shadow: 0 0 8px rgba(0, 0, 0, .8); + -webkit-box-shadow: 0 0 5px rgba(0, 0, 0, .8); + -moz-box-shadow: 0 0 8px rgba(0, 0, 0, .8); +} +.navbar-custom .avatar-container .avatar-img { + width: 100%; + border-radius: 50%; + display: block; +} + +.navbar-custom.top-nav-short .avatar-container{ + opacity: 0; + visibility: hidden; +} + +.navbar-custom.top-nav-expanded .avatar-container { + display: none; +} + +@media only screen and (min-width: 768px) { + .navbar-custom .avatar-container { + width: 100px; + margin-top: -50px; + } + + .navbar-custom .avatar-container .avatar-img-border { + width: 100%; + box-shadow: 1px 1px 2px rgba(0, 0, 0, .8); + -webkit-box-shadow: 1px 1px 2px rgba(0, 0, 0, .8); + -moz-box-shadow: 1px 1px 2px rgba(0, 0, 0, .8); + } + + .navbar-custom .avatar-container .avatar-img { + width: 100%; + } +} + +/* Multi-level navigation links */ +.navbar-custom .nav .navlinks-container { + position: relative; +} +.navbar-custom .nav .navlinks-parent:after { + content: " \25BC"; +} +.navbar-custom .nav .navlinks-children { + width: 100%; + display: none; + word-break: break-word; +} +.navbar-custom .nav .navlinks-container .navlinks-children a { + display: block; + padding: 10px; + padding-left: 30px; + background: #f5f5f5; + text-decoration: none !important; + border-width: 0 1px 1px 1px; + font-weight: normal; +} +@media only screen and (max-width: 767px) { + .navbar-custom .nav .navlinks-container.show-children { + background: #eee; + } + .navbar-custom .nav .navlinks-container.show-children .navlinks-children { + display: block; + } +} +@media only screen and (min-width: 768px) { + .navbar-custom .nav .navlinks-container { + text-align: center; + } + .navbar-custom .nav .navlinks-container:hover { + background: #eee; + } + .navbar-custom .nav .navlinks-container:hover .navlinks-children { + display: block; + } + .navbar-custom .nav .navlinks-children { + position: absolute; + } + .navbar-custom .nav .navlinks-container .navlinks-children a { + padding-left: 10px; + border: 1px solid #eaeaea; + border-width: 0 1px 1px; + } +} + +/* --- Footer --- */ + +footer { + padding: 30px 0; + background: #F5F5F5; + border-top: 1px #EAEAEA solid; + margin-top: auto; + font-size: 14px; +} + +footer a { + color: #404040; +} + +footer .list-inline { + margin: 0; + padding: 0; +} +footer .copyright { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + text-align: center; + margin-bottom: 0; +} +footer .theme-by { + text-align: center; + margin: 10px 0 0; +} + +@media only screen and (min-width: 768px) { + footer { + padding: 50px 0; + } + footer .footer-links { + font-size: 18px; + } + footer .copyright { + font-size: 16px; + } +} + +/* --- Post preview --- */ + +.post-preview { + padding: 20px 0; + border-bottom: 1px solid #eee; +} + +@media only screen and (min-width: 768px) { + .post-preview { + padding: 35px 0; + } +} + +.post-preview:last-child { + border-bottom: 0; +} + +.post-preview a { + text-decoration: none; + color: #404040; +} + +.post-preview a:focus, +.post-preview a:hover { + text-decoration: none; + color: #0085a1; +} + +.post-preview .post-title { + font-size: 30px; + margin-top: 0; +} +.post-preview .post-subtitle { + margin: 0; + font-weight: 300; + margin-bottom: 10px; +} +.post-preview .post-meta, +.post-heading .post-meta, +.page-meta { + color: #808080; + font-size: 18px; + font-style: italic; + margin: 0 0 10px; +} +.page-meta { + align-self: center; +} +.post-preview .post-meta a, +.post-heading .post-meta a, +.page-meta a { + color: #404040; + text-decoration: none; +} +.post-preview .post-entry { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; +} +.post-entry-container { + display: inline-block; + width: 100%; +} +.post-entry { + width: 100%; + margin-top: 10px; +} +.post-image { + float: right; + height: 192px; + width: 192px; + margin-top: -35px; + filter: grayscale(90%); +} +.post-image:hover { + filter: grayscale(0%); +} +.post-image img { + border-radius: 100px; + height: 192px; + width: 192px; +} +.post-preview .post-read-more { + font-weight: 800; + float: right; +} + +@media only screen and (min-width: 768px) { + .post-preview .post-title { + font-size: 36px; + } +} + +/* --- Tags --- */ + +.blog-tags { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + color: #999; + font-size: 15px; + margin-bottom: 30px; +} + +.blog-tags:before { + content: "Tags: "; +} + +.blog-tags a { + color: #008AFF; + text-decoration: none; + padding: 0px 5px; +} + +.blog-tags a:before { + content: "#"; +} + +.blog-tags a:hover { + border-radius: 2px; + color: #008AFF; + background-color: #CCC; +} + +.post-preview .blog-tags { + margin-top: 5px; + margin-bottom: 0; +} + +@media only screen and (min-width: 768px) { + .post-preview .blog-tags { + margin-top: 10px; + } +} + +@media only screen and (max-width: 500px) { + .post-image, .post-image img { + height: 100px; + width: 100px; + } + + .post-image { + width: 100%; + text-align: center; + margin-top: 0; + float: left; + } +} +/* --- Post and page headers --- */ + +.intro-header { + margin: 80px 0 20px; + position: relative; +} +.intro-header.big-img { + background: no-repeat center center; + -webkit-background-size: cover; + -moz-background-size: cover; + background-size: cover; + -o-background-size: cover; + margin-top: 51px; /* The small navbar is 50px tall + 1px border */ + margin-bottom: 35px; +} +.intro-header.big-img .big-img-transition { + position: absolute; + width: 100%; + height: 100%; + opacity: 0; + background: no-repeat center center; + -webkit-background-size: cover; + -moz-background-size: cover; + background-size: cover; + -o-background-size: cover; + -webkit-transition: opacity 1s linear; + -moz-transition: opacity 1s linear; + transition: opacity 1s linear; +} +.intro-header .page-heading, +.intro-header .tags-heading, +.intro-header .categories-heading { + text-align: center; +} +.intro-header.big-img .page-heading, +.intro-header.big-img .post-heading { + padding: 100px 0; + color: #FFF; + text-shadow: 1px 1px 3px #000; +} +.intro-header .page-heading h1, +.intro-header .tags-heading h1, +.intro-header .categories-heading h1 { + margin-top: 0; + font-size: 50px; +} +.intro-header .post-heading h1 { + margin-top: 0; + font-size: 35px; +} +.intro-header .page-heading .page-subheading, +.intro-header .post-heading .post-subheading { + font-size: 27px; + line-height: 1.1; + display: block; + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + font-weight: 300; + margin: 10px 0 0; +} +.intro-header .post-heading .post-subheading { + margin-bottom: 20px; +} +.intro-header.big-img .page-heading .page-subheading, +.intro-header.big-img .post-heading .post-subheading { + font-weight: 400; +} +.intro-header.big-img .page-heading hr { + box-shadow: 1px 1px 3px #000; + -webkit-box-shadow: 1px 1px 3px #000; + -moz-box-shadow: 1px 1px 3px #000; +} +.intro-header.big-img .post-heading .post-meta { + color: #EEE; +} +.intro-header.big-img .img-desc { + background: rgba(30, 30, 30, 0.6); + position: absolute; + padding: 5px 10px; + font-size: 11px; + color: #EEE; + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + right: 0; + bottom: 0; + display: none; +} +@media only screen and (min-width: 768px) { + .intro-header { + margin-top: 130px; + } + .intro-header.big-img { + margin-top: 91px; /* Full navbar is small navbar + 20px padding on each side when expanded */ + } + .intro-header.big-img .page-heading, + .intro-header.big-img .post-heading { + padding: 150px 0; + } + .intro-header .page-heading h1, + .intro-header .tags-heading h1, + .intro-header .categories-heading h1 { + font-size: 80px; + } + .intro-header .post-heading h1 { + font-size: 50px; + } + .intro-header.big-img .img-desc { + font-size: 14px; + } +} + +.header-section.has-img .no-img { + margin-top: 0; + background: #FCFCFC; + margin: 0 0 40px; + padding: 20px 0; + box-shadow: 0 0 5px #AAA; +} +/* Many phones are 320 or 360px, so make sure images are a proper aspect ratio in those cases */ +.header-section.has-img .intro-header.no-img { + display: none; +} +@media only screen and (max-width: 365px) { + .header-section.has-img .intro-header.no-img { + display: block; + } + .intro-header.big-img { + width: 100%; + height: 220px; + } + .intro-header.big-img .page-heading, + .intro-header.big-img .post-heading { + display: none; + } + .header-section.has-img .big-img { + margin-bottom: 0; + } +} +@media only screen and (max-width: 325px) { + .intro-header.big-img { + height: 200px; + } +} + +.caption { + text-align: center; + font-size: 14px; + padding: 10px; + font-style: italic; + margin: 0; + display: block; + border-bottom-right-radius: 5px; + border-bottom-left-radius: 5px; +} + +/* --- Pager --- */ + +.pager li a { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + text-transform: uppercase; + font-size: 14px; + font-weight: 800; + letter-spacing: 1px; + padding: 10px 5px; + background: #FFF; + border-radius: 0; + color: #404040; +} +@media only screen and (min-width: 768px) { + .pager li a { + padding: 15px 25px; + } +} +.pager li a:hover, +.pager li a:focus { + color: #FFF; + background: #0085a1; + border: 1px solid #0085a1; +} + +.pager { + margin: 10px 0 0; +} + +.pager.blog-pager { + margin-top:10px; +} + +h4.panel-title > span.badge { + float: right; +} + +@media only screen and (min-width: 768px) { + .pager.blog-pager { + margin-top: 40px; + } +} + +/* --- Tables --- */ + +table { + padding: 0; +} +table tr { + border-top: 1px solid #cccccc; + background-color: #ffffff; + margin: 0; + padding: 0; +} +table tr:nth-child(2n) { + background-color: #f8f8f8; +} +table tr th { + font-weight: bold; + border: 1px solid #cccccc; + text-align: left; + margin: 0; + padding: 6px 13px; +} +table tr td { + border: 1px solid #cccccc; + text-align: left; + margin: 0; + padding: 6px 13px; +} +table tr th :first-child, +table tr td :first-child { + margin-top: 0; +} +table tr th :last-child, +table tr td :last-child { + margin-bottom: 0; +} + +/* --- Social media sharing section --- */ + +#social-share-section { + margin-bottom: 30px; +} + +/* --- Google Custom Search Engine Popup --- */ +#modalSearch table tr, #modalSearch table tr td, #modalSearch table tr th { + border:none; +} +.reset-box-sizing, .reset-box-sizing *, .reset-box-sizing *:before, .reset-box-sizing *:after, .gsc-inline-block { + -webkit-box-sizing: content-box; + -moz-box-sizing: content-box; + box-sizing: content-box; +} +input.gsc-input, .gsc-input-box, .gsc-input-box-hover, .gsc-input-box-focus, .gsc-search-button { + box-sizing: content-box; + line-height: normal; +} + +/* IPython split style */ +div.splitbox {width:100%; overflow:auto;} + +div.splitbox div.left { + width:48%; + float:left;} +div.splitbox div.right { + width:48%; + float:right;} + +@media only screen and (max-width: 600px) { +div.splitbox div.left { + width:100%; + float:left;} +div.splitbox div.right { + width:100%; + float:left;} +} + +/* Delayed Disqus */ +.disqus-comments button { + font-family: 'Open Sans', 'Helvetica Neue', Helvetica, Arial, sans-serif; + text-transform: uppercase; + font-size: 14px; + font-weight: 800; + letter-spacing: 1px; + padding: 10px 5px; + background: #FFF; + border-radius: 0; + color: #404040; +} +@media only screen and (min-width: 768px) { + .disqus-comments button { + padding: 15px 25px; + } +} +.disqus-comments button:hover, +.disqus-comments button:focus { + color: #FFF; + background: #0085a1; + border: 1px solid #0085a1; +} + +/* Related posts */ +h4.see-also { + margin-top: 20px; +} + +/* Sharing */ + ul.share { + display: flex; + flex-direction: row; + flex-wrap: wrap; + list-style: none; + margin: 0; + padding: 0; +} + ul.share li { + display: inline-flex; + margin-right: 5px; +} + ul.share li:last-of-type { + margin-right: 0; +} + ul.share li .fab { + display: block; + width: 30px; + height: 30px; + line-height: 30px; + font-size: 16px; + text-align: center; + transition: all 150ms ease-in-out; + color: #fff; +} + ul.share li a { + background-color: #b5c6ce; + display: block; + border-radius: 50%; + text-decoration: none !important; + margin: 0; +} + ul.share li:hover .fab { + transform: scale(1.4) +} diff --git a/css/mermaid.css b/css/mermaid.css new file mode 100644 index 00000000..2a213d74 --- /dev/null +++ b/css/mermaid.css @@ -0,0 +1,271 @@ +/* Flowchart variables */ +/* Sequence Diagram variables */ +/* Gantt chart variables */ +.mermaid .label { + color: #333; +} +.node rect, +.node circle, +.node ellipse, +.node polygon { + fill: #ECECFF; + stroke: #CCCCFF; + stroke-width: 1px; +} +.edgePath .path { + stroke: #333333; +} +.edgeLabel { + background-color: #e8e8e8; +} +.cluster rect { + fill: #ffffde !important; + rx: 4 !important; + stroke: #aaaa33 !important; + stroke-width: 1px !important; +} +.cluster text { + fill: #333; +} +.actor { + stroke: #CCCCFF; + fill: #ECECFF; +} +text.actor { + fill: black; + stroke: none; +} +.actor-line { + stroke: grey; +} +.messageLine0 { + stroke-width: 1.5; + stroke-dasharray: "2 2"; + marker-end: "url(#arrowhead)"; + stroke: #333; +} +.messageLine1 { + stroke-width: 1.5; + stroke-dasharray: "2 2"; + stroke: #333; +} +#arrowhead { + fill: #333; +} +#crosshead path { + fill: #333 !important; + stroke: #333 !important; +} +.messageText { + fill: #333; + stroke: none; +} +.labelBox { + stroke: #CCCCFF; + fill: #ECECFF; +} +.labelText { + fill: black; + stroke: none; +} +.loopText { + fill: black; + stroke: none; +} +.loopLine { + stroke-width: 2; + stroke-dasharray: "2 2"; + marker-end: "url(#arrowhead)"; + stroke: #CCCCFF; +} +.note { + stroke: #aaaa33; + fill: #fff5ad; +} +.noteText { + fill: black; + stroke: none; + font-family: 'trebuchet ms', verdana, arial; + font-size: 14px; +} +/** Section styling */ +.section { + stroke: none; + opacity: 0.2; +} +.section0 { + fill: rgba(102, 102, 255, 0.49); +} +.section2 { + fill: #fff400; +} +.section1, +.section3 { + fill: white; + opacity: 0.2; +} +.sectionTitle0 { + fill: #333; +} +.sectionTitle1 { + fill: #333; +} +.sectionTitle2 { + fill: #333; +} +.sectionTitle3 { + fill: #333; +} +.sectionTitle { + text-anchor: start; + font-size: 11px; + text-height: 14px; +} +/* Grid and axis */ +.grid .tick { + stroke: lightgrey; + opacity: 0.3; + shape-rendering: crispEdges; +} +.grid path { + stroke-width: 0; +} +/* Today line */ +.today { + fill: none; + stroke: red; + stroke-width: 2px; +} +/* Task styling */ +/* Default task */ +.task { + stroke-width: 2; +} +.taskText { + text-anchor: middle; + font-size: 11px; +} +.taskTextOutsideRight { + fill: black; + text-anchor: start; + font-size: 11px; +} +.taskTextOutsideLeft { + fill: black; + text-anchor: end; + font-size: 11px; +} +/* Specific task settings for the sections*/ +.taskText0, +.taskText1, +.taskText2, +.taskText3 { + fill: white; +} +.task0, +.task1, +.task2, +.task3 { + fill: #8a90dd; + stroke: #534fbc; +} +.taskTextOutside0, +.taskTextOutside2 { + fill: black; +} +.taskTextOutside1, +.taskTextOutside3 { + fill: black; +} +/* Active task */ +.active0, +.active1, +.active2, +.active3 { + fill: #bfc7ff; + stroke: #534fbc; +} +.activeText0, +.activeText1, +.activeText2, +.activeText3 { + fill: black !important; +} +/* Completed task */ +.done0, +.done1, +.done2, +.done3 { + stroke: grey; + fill: lightgrey; + stroke-width: 2; +} +.doneText0, +.doneText1, +.doneText2, +.doneText3 { + fill: black !important; +} +/* Tasks on the critical line */ +.crit0, +.crit1, +.crit2, +.crit3 { + stroke: #ff8888; + fill: red; + stroke-width: 2; +} +.activeCrit0, +.activeCrit1, +.activeCrit2, +.activeCrit3 { + stroke: #ff8888; + fill: #bfc7ff; + stroke-width: 2; +} +.doneCrit0, +.doneCrit1, +.doneCrit2, +.doneCrit3 { + stroke: #ff8888; + fill: lightgrey; + stroke-width: 2; + cursor: pointer; + shape-rendering: crispEdges; +} +.doneCritText0, +.doneCritText1, +.doneCritText2, +.doneCritText3 { + fill: black !important; +} +.activeCritText0, +.activeCritText1, +.activeCritText2, +.activeCritText3 { + fill: black !important; +} +.titleText { + text-anchor: middle; + font-size: 18px; + fill: black; +} +/* +*/ +.node text { + font-family: 'trebuchet ms', verdana, arial; + font-size: 14px; +} +div.mermaidTooltip { + position: absolute; + text-align: center; + max-width: 200px; + padding: 2px; + font-family: 'trebuchet ms', verdana, arial; + font-size: 12px; + background: #ffffde; + border: 1px solid #aaaa33; + border-radius: 2px; + pointer-events: none; + z-index: 100; +} \ No newline at end of file diff --git a/css/mermaid.dark.css b/css/mermaid.dark.css new file mode 100644 index 00000000..cc8259fa --- /dev/null +++ b/css/mermaid.dark.css @@ -0,0 +1,273 @@ +/* Flowchart variables */ +/* Sequence Diagram variables */ +/* Gantt chart variables */ +.mermaid .label { + color: #323D47; +} +.node rect, +.node circle, +.node ellipse, +.node polygon { + fill: #BDD5EA; + stroke: #81B1DB; + stroke-width: 1px; +} +.edgePath .path { + stroke: lightgrey; +} +.edgeLabel { + background-color: #e8e8e8; +} +.cluster rect { + fill: #6D6D65 !important; + rx: 4 !important; + stroke: rgba(255, 255, 255, 0.25) !important; + stroke-width: 1px !important; +} +.cluster text { + fill: #F9FFFE; +} +.actor { + stroke: #81B1DB; + fill: #BDD5EA; +} +text.actor { + fill: black; + stroke: none; +} +.actor-line { + stroke: lightgrey; +} +.messageLine0 { + stroke-width: 1.5; + stroke-dasharray: "2 2"; + marker-end: "url(#arrowhead)"; + stroke: lightgrey; +} +.messageLine1 { + stroke-width: 1.5; + stroke-dasharray: "2 2"; + stroke: lightgrey; +} +#arrowhead { + fill: lightgrey !important; +} +#crosshead path { + fill: lightgrey !important; + stroke: lightgrey !important; +} +.messageText { + fill: lightgrey; + stroke: none; +} +.labelBox { + stroke: #81B1DB; + fill: #BDD5EA; +} +.labelText { + fill: #323D47; + stroke: none; +} +.loopText { + fill: lightgrey; + stroke: none; +} +.loopLine { + stroke-width: 2; + stroke-dasharray: "2 2"; + marker-end: "url(#arrowhead)"; + stroke: #81B1DB; +} +.note { + stroke: rgba(255, 255, 255, 0.25); + fill: #fff5ad; +} +.noteText { + fill: black; + stroke: none; + font-family: 'trebuchet ms', verdana, arial; + font-size: 14px; +} +/** Section styling */ +.section { + stroke: none; + opacity: 0.2; +} +.section0 { + fill: rgba(255, 255, 255, 0.3); +} +.section2 { + fill: #EAE8B9; +} +.section1, +.section3 { + fill: white; + opacity: 0.2; +} +.sectionTitle0 { + fill: #F9FFFE; +} +.sectionTitle1 { + fill: #F9FFFE; +} +.sectionTitle2 { + fill: #F9FFFE; +} +.sectionTitle3 { + fill: #F9FFFE; +} +.sectionTitle { + text-anchor: start; + font-size: 11px; + text-height: 14px; +} +/* Grid and axis */ +.grid .tick { + stroke: rgba(255, 255, 255, 0.3); + opacity: 0.3; + shape-rendering: crispEdges; +} +.grid .tick text { + fill: lightgrey; + opacity: 0.5; +} +.grid path { + stroke-width: 0; +} +/* Today line */ +.today { + fill: none; + stroke: #DB5757; + stroke-width: 2px; +} +/* Task styling */ +/* Default task */ +.task { + stroke-width: 1; +} +.taskText { + text-anchor: middle; + font-size: 11px; +} +.taskTextOutsideRight { + fill: #323D47; + text-anchor: start; + font-size: 11px; +} +.taskTextOutsideLeft { + fill: #323D47; + text-anchor: end; + font-size: 11px; +} +/* Specific task settings for the sections*/ +.taskText0, +.taskText1, +.taskText2, +.taskText3 { + fill: #323D47; +} +.task0, +.task1, +.task2, +.task3 { + fill: #BDD5EA; + stroke: rgba(255, 255, 255, 0.5); +} +.taskTextOutside0, +.taskTextOutside2 { + fill: lightgrey; +} +.taskTextOutside1, +.taskTextOutside3 { + fill: lightgrey; +} +/* Active task */ +.active0, +.active1, +.active2, +.active3 { + fill: #81B1DB; + stroke: rgba(255, 255, 255, 0.5); +} +.activeText0, +.activeText1, +.activeText2, +.activeText3 { + fill: #323D47 !important; +} +/* Completed task */ +.done0, +.done1, +.done2, +.done3 { + fill: lightgrey; +} +.doneText0, +.doneText1, +.doneText2, +.doneText3 { + fill: #323D47 !important; +} +/* Tasks on the critical line */ +.crit0, +.crit1, +.crit2, +.crit3 { + stroke: #E83737; + fill: #E83737; + stroke-width: 2; +} +.activeCrit0, +.activeCrit1, +.activeCrit2, +.activeCrit3 { + stroke: #E83737; + fill: #81B1DB; + stroke-width: 2; +} +.doneCrit0, +.doneCrit1, +.doneCrit2, +.doneCrit3 { + stroke: #E83737; + fill: lightgrey; + stroke-width: 1; + cursor: pointer; + shape-rendering: crispEdges; +} +.doneCritText0, +.doneCritText1, +.doneCritText2, +.doneCritText3 { + fill: lightgrey !important; +} +.activeCritText0, +.activeCritText1, +.activeCritText2, +.activeCritText3 { + fill: #323D47 !important; +} +.titleText { + text-anchor: middle; + font-size: 18px; + fill: lightgrey; +} +/* +*/ +.node text { + font-family: 'trebuchet ms', verdana, arial; + font-size: 14px; +} +div.mermaidTooltip { + position: absolute; + text-align: center; + max-width: 200px; + padding: 2px; + font-family: 'trebuchet ms', verdana, arial; + font-size: 12px; + background: #6D6D65; + border: 1px solid rgba(255, 255, 255, 0.25); + border-radius: 2px; + pointer-events: none; + z-index: 100; +} \ No newline at end of file diff --git a/css/modal.css b/css/modal.css new file mode 100644 index 00000000..bd7ba480 --- /dev/null +++ b/css/modal.css @@ -0,0 +1,42 @@ +/* Start by setting display:none to make this hidden. + Then we position it in relation to the viewport window + with position:fixed. Width, height, top and left speak + for themselves. Background we set to 80% white with + our animation centered, and no-repeating */ +.modal { + background-color: rgba(255, 255, 255, .9); + + @supports ((-webkit-backdrop-filter: blur(20px)) or (backdrop-filter: blur(20px))) { + display : none; + position : fixed; + z-index : 1000; + top : 0; + left : 0; + height : 100%; + width : 100%; + -webkit-backdrop-filter: blur(20px); + backdrop-filter : blur(20px); + background-color : rgba(255, 255, 255, .3); + } +} + +/* When the body has the loading class, we turn + the scrollbar off with overflow:hidden */ +body.loading .modal { + overflow: hidden; +} + +/* Anytime the body has the loading class, our + modal element will be visible */ +body.loading .modal { + display: block; + cursor : wait +} + +.modal .content { + position : absolute; + left : 50%; + top : 50%; + -webkit-transform: translate(-50%, -50%); + transform : translate(-50%, -50%); +} \ No newline at end of file diff --git a/css/photoswipe.default-skin.min.css b/css/photoswipe.default-skin.min.css new file mode 100644 index 00000000..07510a6f --- /dev/null +++ b/css/photoswipe.default-skin.min.css @@ -0,0 +1 @@ +/*! 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file mode 100644 index 00000000..8b649495 --- /dev/null +++ b/css/table.css @@ -0,0 +1,14 @@ +table.datatable > tbody > tr > td { + white-space: nowrap; +} +td.NumberCell { + text-align: center; +} +thead.sticky > tr > th { + position: sticky; + position: -webkit-sticky; + top: 0px; + margin: 0 auto; + z-index: 10; + background-color: white; +} \ No newline at end of file diff --git a/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e08cd8e8 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5dc912d9 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..433ff993 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..66678101 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..038d3826 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2b0be251 --- /dev/null +++ b/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1b73cfd --- /dev/null +++ b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f1d34f76 --- /dev/null +++ b/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..edfa203e --- /dev/null +++ b/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/data/abs/acetaldehyde_CC3_6-31+G(d).dat b/data/abs/acetaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ba8e97ba --- /dev/null +++ b/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9bb2db86 --- /dev/null +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4a7e59a7 --- /dev/null +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..529e001d --- /dev/null +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..458353b2 --- /dev/null +++ b/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8706dea5 --- /dev/null +++ b/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76864486 --- /dev/null +++ b/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..07272ca2 --- /dev/null +++ b/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8f1e8335 --- /dev/null +++ b/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..61919b69 --- /dev/null +++ b/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34ae9b74 --- /dev/null +++ b/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..de63a596 --- /dev/null +++ b/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3590434b --- /dev/null +++ b/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae90fc0e --- /dev/null +++ b/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat b/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..55703fb4 --- /dev/null +++ b/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b4342c5e --- /dev/null +++ b/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bfcb8647 --- /dev/null +++ b/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false diff --git a/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37f254bb --- /dev/null +++ b/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..031763cc --- /dev/null +++ b/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41126ce2 --- /dev/null +++ b/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..669c7a8f --- /dev/null +++ b/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/acetaldehyde_TBE(Full)_CBS.dat b/data/abs/acetaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..c15ef3fd --- /dev/null +++ b/data/abs/acetaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd9e5b48 --- /dev/null +++ b/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/data/abs/acetaldehyde_exp.dat b/data/abs/acetaldehyde_exp.dat new file mode 100644 index 00000000..f1bd334e --- /dev/null +++ b/data/abs/acetaldehyde_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9891e235 --- /dev/null +++ b/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cf0113d0 --- /dev/null +++ b/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..35dca4f1 --- /dev/null +++ b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..35dca4f1 --- /dev/null +++ b/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a4587ef1 --- /dev/null +++ b/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false diff --git a/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/data/abs/acetone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..736d66da --- /dev/null +++ b/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b340d0f4 --- /dev/null +++ b/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c7645513 --- /dev/null +++ b/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/acetone_CC3_6-31+G(d).dat b/data/abs/acetone_CC3_6-31+G(d).dat new file mode 100644 index 00000000..5e653c7d --- /dev/null +++ b/data/abs/acetone_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVDZ.dat b/data/abs/acetone_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..151ca370 --- /dev/null +++ b/data/abs/acetone_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVQZ.dat b/data/abs/acetone_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..41483e92 --- /dev/null +++ b/data/abs/acetone_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVTZ.dat b/data/abs/acetone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..555c9f85 --- /dev/null +++ b/data/abs/acetone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2326fda2 --- /dev/null +++ b/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2137ff86 --- /dev/null +++ b/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false diff --git a/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3c5eb7c --- /dev/null +++ b/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false diff --git a/data/abs/acetone_CCSDTQ_6-31+G(d).dat b/data/abs/acetone_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..4face719 --- /dev/null +++ b/data/abs/acetone_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false diff --git a/data/abs/acetone_CCSDT_6-31+G(d).dat b/data/abs/acetone_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..9c1c34bd --- /dev/null +++ b/data/abs/acetone_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat b/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..960b9696 --- /dev/null +++ b/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5d72ee2 --- /dev/null +++ b/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false diff --git a/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/data/abs/acetone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f632005 --- /dev/null +++ b/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f1e2252 --- /dev/null +++ b/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f79672d --- /dev/null +++ b/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.74 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/acetone_FCI_6-31+G(d).dat b/data/abs/acetone_FCI_6-31+G(d).dat new file mode 100644 index 00000000..2de6c85a --- /dev/null +++ b/data/abs/acetone_FCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetone +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false diff --git a/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat b/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..990a42ba --- /dev/null +++ b/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dcf0d149 --- /dev/null +++ b/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44ee589e --- /dev/null +++ b/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false diff --git a/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a06adc78 --- /dev/null +++ b/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb084c18 --- /dev/null +++ b/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..209ef743 --- /dev/null +++ b/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/data/abs/acetone_TBE(Full)_CBS.dat b/data/abs/acetone_TBE(Full)_CBS.dat new file mode 100644 index 00000000..cf9caf48 --- /dev/null +++ b/data/abs/acetone_TBE(Full)_CBS.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false diff --git a/data/abs/acetone_TBE_aug-cc-pVTZ.dat b/data/abs/acetone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48beda9c --- /dev/null +++ b/data/abs/acetone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false diff --git a/data/abs/acetone_exp.dat b/data/abs/acetone_exp.dat new file mode 100644 index 00000000..f86d1dfe --- /dev/null +++ b/data/abs/acetone_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Acetone +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0735eb28 --- /dev/null +++ b/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d2792560 --- /dev/null +++ b/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6ef9ce32 --- /dev/null +++ b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false diff --git a/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fcb4f3f8 --- /dev/null +++ b/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false diff --git a/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..300aa5ae --- /dev/null +++ b/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1906c1fd --- /dev/null +++ b/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/data/abs/acetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e676d23c --- /dev/null +++ b/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false diff --git a/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..001b5b63 --- /dev/null +++ b/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false diff --git a/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..939986cf --- /dev/null +++ b/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2197314e --- /dev/null +++ b/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..a8ac64a7 --- /dev/null +++ b/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..38b31243 --- /dev/null +++ b/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CC3_6-31+G(d).dat b/data/abs/acetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..479bd02e --- /dev/null +++ b/data/abs/acetylene_CC3_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVDZ.dat b/data/abs/acetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..97ef689e --- /dev/null +++ b/data/abs/acetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVQZ.dat b/data/abs/acetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b196ff84 --- /dev/null +++ b/data/abs/acetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/data/abs/acetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bab1c1fb --- /dev/null +++ b/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6f2c72e8 --- /dev/null +++ b/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat b/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..b9006a7b --- /dev/null +++ b/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa563f86 --- /dev/null +++ b/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false diff --git a/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..338e8317 --- /dev/null +++ b/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/data/abs/acetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..e7b6d27c --- /dev/null +++ b/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bb95ac0c --- /dev/null +++ b/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09c93dfb --- /dev/null +++ b/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_CCSDT_6-31+G(d).dat b/data/abs/acetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..3bd213fc --- /dev/null +++ b/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat b/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..22e075c0 --- /dev/null +++ b/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7139d5e --- /dev/null +++ b/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dcef925a --- /dev/null +++ b/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9fa9e60 --- /dev/null +++ b/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false diff --git a/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf265398 --- /dev/null +++ b/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd219da0 --- /dev/null +++ b/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false diff --git a/data/abs/acetylene_FCI_aug-cc-pVDZ.dat b/data/abs/acetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6f0295a0 --- /dev/null +++ b/data/abs/acetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/data/abs/acetylene_FCI_aug-cc-pVTZ.dat b/data/abs/acetylene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2037fa07 --- /dev/null +++ b/data/abs/acetylene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3baae4b3 --- /dev/null +++ b/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false diff --git a/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b340d91 --- /dev/null +++ b/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d6cf03fa --- /dev/null +++ b/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false diff --git a/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..96ba018c --- /dev/null +++ b/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false diff --git a/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e89ab3f --- /dev/null +++ b/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/acetylene_TBE(Full)_CBS.dat b/data/abs/acetylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..d63310e1 --- /dev/null +++ b/data/abs/acetylene_TBE(Full)_CBS.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false diff --git a/data/abs/acetylene_TBE_aug-cc-pVTZ.dat b/data/abs/acetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f8fc6f9 --- /dev/null +++ b/data/abs/acetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false diff --git a/data/abs/acetylene_exp.dat b/data/abs/acetylene_exp.dat new file mode 100644 index 00000000..8d4fa449 --- /dev/null +++ b/data/abs/acetylene_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false diff --git a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed6d3c8c --- /dev/null +++ b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8c501335 --- /dev/null +++ b/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8bc4289d --- /dev/null +++ b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false diff --git a/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8bc4289d --- /dev/null +++ b/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false diff --git a/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..364301ce --- /dev/null +++ b/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.57 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..61cf081a --- /dev/null +++ b/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..99efbecf --- /dev/null +++ b/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..24f0a8b4 --- /dev/null +++ b/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c8d8eeb0 --- /dev/null +++ b/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/data/abs/acrolein_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dac969a6 --- /dev/null +++ b/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..52c40456 --- /dev/null +++ b/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7777affb --- /dev/null +++ b/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false diff --git a/data/abs/acrolein_CC3_6-31+G(d).dat b/data/abs/acrolein_CC3_6-31+G(d).dat new file mode 100644 index 00000000..319dccd5 --- /dev/null +++ b/data/abs/acrolein_CC3_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/data/abs/acrolein_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..fb58b30f --- /dev/null +++ b/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/data/abs/acrolein_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d26c76f --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1cd9d7e5 --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVQZ.dat b/data/abs/acrolein_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..015a97de --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5a65c13 --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1ad9cb65 --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..949c41ec --- /dev/null +++ b/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false diff --git a/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..95ef30af --- /dev/null +++ b/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..142a09d2 --- /dev/null +++ b/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/data/abs/acrolein_CCSDT_6-31+G(d).dat b/data/abs/acrolein_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..5b459239 --- /dev/null +++ b/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b09fa947 --- /dev/null +++ b/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c226dfe --- /dev/null +++ b/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b500f84 --- /dev/null +++ b/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62bb1bf3 --- /dev/null +++ b/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63e865b2 --- /dev/null +++ b/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ true diff --git a/data/abs/acrolein_FCI_6-31+G(d).dat b/data/abs/acrolein_FCI_6-31+G(d).dat new file mode 100644 index 00000000..f6a21727 --- /dev/null +++ b/data/abs/acrolein_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/data/abs/acrolein_FCI_6-31+G(d)_double.dat b/data/abs/acrolein_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..ce1087ea --- /dev/null +++ b/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..cdac6493 --- /dev/null +++ b/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb7c156f --- /dev/null +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a16e3362 --- /dev/null +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..32994f42 --- /dev/null +++ b/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false diff --git a/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..736c18d3 --- /dev/null +++ b/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..dcf78731 --- /dev/null +++ b/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d89c7afc --- /dev/null +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..56fc8593 --- /dev/null +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..7ecaf61e --- /dev/null +++ b/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..1b646fa6 --- /dev/null +++ b/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0ef06d18 --- /dev/null +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a48f6d0f --- /dev/null +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..db9706fa --- /dev/null +++ b/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false diff --git a/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4568c503 --- /dev/null +++ b/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.02 _ _ true diff --git a/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..083dc6c3 --- /dev/null +++ b/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ true diff --git a/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62351ca6 --- /dev/null +++ b/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ true diff --git a/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..14c56bec --- /dev/null +++ b/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.25 _ _ true diff --git a/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1af10258 --- /dev/null +++ b/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/data/abs/acrolein_TBE(Full)_CBS.dat b/data/abs/acrolein_TBE(Full)_CBS.dat new file mode 100644 index 00000000..f220ea95 --- /dev/null +++ b/data/abs/acrolein_TBE(Full)_CBS.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true diff --git a/data/abs/acrolein_TBE_CBS_double.dat b/data/abs/acrolein_TBE_CBS_double.dat new file mode 100644 index 00000000..3225bacb --- /dev/null +++ b/data/abs/acrolein_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime double 7.87 75 _ false diff --git a/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/data/abs/acrolein_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e7cfbd3d --- /dev/null +++ b/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..2883f6e5 --- /dev/null +++ b/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..af17a695 --- /dev/null +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..00ff0fb2 --- /dev/null +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..51de08dc --- /dev/null +++ b/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/data/abs/acrolein_exp.dat b/data/abs/acrolein_exp.dat new file mode 100644 index 00000000..b3b9c9b7 --- /dev/null +++ b/data/abs/acrolein_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false diff --git a/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8740d02 --- /dev/null +++ b/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2 1 2 B_1 _ 3.44 _ _ false + 1 2 A_2 1 2 A_1 _ 4.95 _ _ false diff --git a/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74982ac7 --- /dev/null +++ b/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2 1 2 B_1 _ 3.48 _ _ false + 1 2 A_2 1 2 A_1 _ 5.01 _ _ false diff --git a/data/abs/allyl_TBE_aug-cc-pVTZ.dat b/data/abs/allyl_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a263dd42 --- /dev/null +++ b/data/abs/allyl_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2 1 2 B_1 _ 3.39 _ _ false + 1 2 A_2 1 2 A_1 _ 4.99 _ _ false diff --git a/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b91d03b --- /dev/null +++ b/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2 1 2 B_1 _ 3.48 _ _ false + 1 2 A_2 1 2 A_1 _ 4.97 _ _ false diff --git a/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4af80224 --- /dev/null +++ b/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2 1 2 B_1 _ 3.70 _ _ false + 1 2 A_2 1 2 A_1 _ 5.12 _ _ false diff --git a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7601e96c --- /dev/null +++ b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d93808d7 --- /dev/null +++ b/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2875ae90 --- /dev/null +++ b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false diff --git a/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e799f031 --- /dev/null +++ b/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false diff --git a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad536a45 --- /dev/null +++ b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fbfd97e6 --- /dev/null +++ b/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/data/abs/ammonia_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecb3c7c9 --- /dev/null +++ b/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bc85a1a2 --- /dev/null +++ b/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..a9c6734a --- /dev/null +++ b/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..60043354 --- /dev/null +++ b/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..4bd1e899 --- /dev/null +++ b/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.62 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.18 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3d270257 --- /dev/null +++ b/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.17 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..10e6c48b --- /dev/null +++ b/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/data/abs/ammonia_CC3_6-31+G(d).dat b/data/abs/ammonia_CC3_6-31+G(d).dat new file mode 100644 index 00000000..4bd8cfc3 --- /dev/null +++ b/data/abs/ammonia_CC3_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/data/abs/ammonia_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0ec236e4 --- /dev/null +++ b/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/data/abs/ammonia_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f43662d5 --- /dev/null +++ b/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/data/abs/ammonia_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52a1ab83 --- /dev/null +++ b/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1e585e57 --- /dev/null +++ b/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat b/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..1ea8461f --- /dev/null +++ b/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat b/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat new file mode 100644 index 00000000..373a80a2 --- /dev/null +++ b/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat b/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..78657ba3 --- /dev/null +++ b/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.15 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a14890f1 --- /dev/null +++ b/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false diff --git a/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac502f57 --- /dev/null +++ b/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false diff --git a/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f8cad40a --- /dev/null +++ b/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/data/abs/ammonia_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..b4175ebf --- /dev/null +++ b/data/abs/ammonia_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false diff --git a/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..cc0ce857 --- /dev/null +++ b/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59598710 --- /dev/null +++ b/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/data/abs/ammonia_CCSDT_6-31+G(d).dat b/data/abs/ammonia_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..65979bff --- /dev/null +++ b/data/abs/ammonia_CCSDT_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d160f450 --- /dev/null +++ b/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.39 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7c4d2bac --- /dev/null +++ b/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3da730a1 --- /dev/null +++ b/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e494140 --- /dev/null +++ b/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2598d267 --- /dev/null +++ b/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false diff --git a/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9f54e5b --- /dev/null +++ b/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ece7ffe --- /dev/null +++ b/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/ammonia_FCI_aug-cc-pVDZ.dat b/data/abs/ammonia_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..68438e51 --- /dev/null +++ b/data/abs/ammonia_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/data/abs/ammonia_FCI_aug-cc-pVQZ.dat b/data/abs/ammonia_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3a3fc21a --- /dev/null +++ b/data/abs/ammonia_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/data/abs/ammonia_FCI_aug-cc-pVTZ.dat b/data/abs/ammonia_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f9e53d4 --- /dev/null +++ b/data/abs/ammonia_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a421355b --- /dev/null +++ b/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..133a1d59 --- /dev/null +++ b/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false diff --git a/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8a95f4a --- /dev/null +++ b/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.36 _ _ false diff --git a/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b349472a --- /dev/null +++ b/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.34 _ _ false diff --git a/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d022568e --- /dev/null +++ b/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/ammonia_TBE(Full)_CBS.dat b/data/abs/ammonia_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a25f6016 --- /dev/null +++ b/data/abs/ammonia_TBE(Full)_CBS.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false diff --git a/data/abs/ammonia_TBE_aug-cc-pVTZ.dat b/data/abs/ammonia_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..673efc23 --- /dev/null +++ b/data/abs/ammonia_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false diff --git a/data/abs/ammonia_exp.dat b/data/abs/ammonia_exp.dat new file mode 100644 index 00000000..8c700f4d --- /dev/null +++ b/data/abs/ammonia_exp.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true diff --git a/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9432f3f5 --- /dev/null +++ b/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ true diff --git a/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..363423df --- /dev/null +++ b/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true diff --git a/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..591c0ca2 --- /dev/null +++ b/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ true diff --git a/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b2838ab --- /dev/null +++ b/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ true diff --git a/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a93c9fb5 --- /dev/null +++ b/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cbca34b9 --- /dev/null +++ b/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d8b87dc --- /dev/null +++ b/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a74f6b5 --- /dev/null +++ b/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ true diff --git a/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..14938039 --- /dev/null +++ b/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ true diff --git a/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ccf83770 --- /dev/null +++ b/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true diff --git a/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7804eebc --- /dev/null +++ b/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,cc-pVT +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ true diff --git a/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dab0f947 --- /dev/null +++ b/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ true diff --git a/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c8d6e223 --- /dev/null +++ b/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ true diff --git a/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a05b420 --- /dev/null +++ b/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true diff --git a/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat b/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..de9cd10d --- /dev/null +++ b/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17475bfc --- /dev/null +++ b/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2c3c9d6c --- /dev/null +++ b/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.31 _ _ false diff --git a/data/abs/bef_TBE_aug-cc-pVTZ.dat b/data/abs/bef_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88cc03c1 --- /dev/null +++ b/data/abs/bef_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 4.14 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/data/abs/bef_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b87821e --- /dev/null +++ b/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d206149d --- /dev/null +++ b/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.31 _ _ false diff --git a/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b2e5473 --- /dev/null +++ b/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a913d76b --- /dev/null +++ b/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.47 _ _ false diff --git a/data/abs/beh_TBE_aug-cc-pVTZ.dat b/data/abs/beh_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd0c46ba --- /dev/null +++ b/data/abs/beh_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 2.49 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/data/abs/beh_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2596a291 --- /dev/null +++ b/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74a4f60a --- /dev/null +++ b/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.47 _ _ false diff --git a/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74695d97 --- /dev/null +++ b/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fb448947 --- /dev/null +++ b/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..82f9e184 --- /dev/null +++ b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..82f9e184 --- /dev/null +++ b/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d1fde66e --- /dev/null +++ b/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..11506e49 --- /dev/null +++ b/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..538c53df --- /dev/null +++ b/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..bf44accd --- /dev/null +++ b/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fc33dcec --- /dev/null +++ b/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false diff --git a/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/data/abs/benzene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18496b61 --- /dev/null +++ b/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5c9c5cde --- /dev/null +++ b/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/benzene_CC3_6-31+G(d).dat b/data/abs/benzene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..659cb7d9 --- /dev/null +++ b/data/abs/benzene_CC3_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/data/abs/benzene_CC3_6-31+G(d)_double.dat b/data/abs/benzene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..8f253fc5 --- /dev/null +++ b/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVDZ.dat b/data/abs/benzene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b624a22e --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b140e1a0 --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVQZ.dat b/data/abs/benzene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a2e3e480 --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/data/abs/benzene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29e614e4 --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3416efec --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..3d53bb81 --- /dev/null +++ b/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false diff --git a/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..544a3a03 --- /dev/null +++ b/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false diff --git a/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0493b17 --- /dev/null +++ b/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false diff --git a/data/abs/benzene_CCSDT_6-31+G(d).dat b/data/abs/benzene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..7f7176b0 --- /dev/null +++ b/data/abs/benzene_CCSDT_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/data/abs/benzene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..ba36fcf5 --- /dev/null +++ b/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat b/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..247bb4f4 --- /dev/null +++ b/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6915a812 --- /dev/null +++ b/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41b54022 --- /dev/null +++ b/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/data/abs/benzene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a9ac29b --- /dev/null +++ b/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5f495e8 --- /dev/null +++ b/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e7d8961 --- /dev/null +++ b/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/data/abs/benzene_FCI_6-31+G(d)_double.dat b/data/abs/benzene_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..2610bdbe --- /dev/null +++ b/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..2c07f400 --- /dev/null +++ b/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ff286914 --- /dev/null +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..c4582251 --- /dev/null +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false diff --git a/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8eb1af45 --- /dev/null +++ b/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false diff --git a/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d9991ac --- /dev/null +++ b/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..726e017e --- /dev/null +++ b/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cbe67169 --- /dev/null +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8da16a95 --- /dev/null +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e61dfca2 --- /dev/null +++ b/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..bc71f902 --- /dev/null +++ b/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cc24b012 --- /dev/null +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..c0bea4d1 --- /dev/null +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ab78791b --- /dev/null +++ b/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..845809b3 --- /dev/null +++ b/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false diff --git a/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..603742e4 --- /dev/null +++ b/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..50e8d27c --- /dev/null +++ b/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.63 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false diff --git a/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..310fc1c8 --- /dev/null +++ b/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e0819b5b --- /dev/null +++ b/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Benzene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/data/abs/benzene_TBE(Full)_CBS.dat b/data/abs/benzene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..87d9764b --- /dev/null +++ b/data/abs/benzene_TBE(Full)_CBS.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/data/abs/benzene_TBE_CBS_double.dat b/data/abs/benzene_TBE_CBS_double.dat new file mode 100644 index 00000000..7581c247 --- /dev/null +++ b/data/abs/benzene_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false + 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false diff --git a/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/data/abs/benzene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f8b8f415 --- /dev/null +++ b/data/abs/benzene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..e8c4b938 --- /dev/null +++ b/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b7f082af --- /dev/null +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6ad94525 --- /dev/null +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..068a76c0 --- /dev/null +++ b/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/data/abs/benzene_exp.dat b/data/abs/benzene_exp.dat new file mode 100644 index 00000000..aeb5351b --- /dev/null +++ b/data/abs/benzene_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Benzene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab1fe5fb --- /dev/null +++ b/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77abbbc1 --- /dev/null +++ b/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false diff --git a/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..500b8eb2 --- /dev/null +++ b/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20de8e5e --- /dev/null +++ b/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.51 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..822a07d1 --- /dev/null +++ b/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.02 0.0 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.56 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.71 95.6 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 97.9 _ false diff --git a/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73e1317b --- /dev/null +++ b/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..139756b6 --- /dev/null +++ b/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.85 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false diff --git a/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18162401 --- /dev/null +++ b/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.78 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7122d4c7 --- /dev/null +++ b/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..464a7789 --- /dev/null +++ b/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.72 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c82fa13 --- /dev/null +++ b/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..002662ea --- /dev/null +++ b/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.95 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4fbb35b6 --- /dev/null +++ b/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false diff --git a/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd08ddd8 --- /dev/null +++ b/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.81 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false diff --git a/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd9c5d4b --- /dev/null +++ b/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false diff --git a/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat b/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..939c8774 --- /dev/null +++ b/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.57 0.0 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false diff --git a/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat b/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..812fda1b --- /dev/null +++ b/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..7c192b71 --- /dev/null +++ b/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e2cbf420 --- /dev/null +++ b/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..72977fce --- /dev/null +++ b/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/data/abs/beryllium_CC3_6-31+G(d)_double.dat b/data/abs/beryllium_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3ca3e5c7 --- /dev/null +++ b/data/abs/beryllium_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..61edbac8 --- /dev/null +++ b/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b0a761a9 --- /dev/null +++ b/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false diff --git a/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8a04ee39 --- /dev/null +++ b/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat b/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..5ac2b404 --- /dev/null +++ b/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4eac97ee --- /dev/null +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..65db01f4 --- /dev/null +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..24e13def --- /dev/null +++ b/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat b/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..20afd1b3 --- /dev/null +++ b/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..fca399d9 --- /dev/null +++ b/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..c1021682 --- /dev/null +++ b/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..56686c76 --- /dev/null +++ b/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/data/abs/beryllium_FCI_6-31+G(d)_double.dat b/data/abs/beryllium_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..1a56bea1 --- /dev/null +++ b/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat b/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..264c3013 --- /dev/null +++ b/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat b/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ac6361fc --- /dev/null +++ b/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : FCI,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat b/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..935c66a5 --- /dev/null +++ b/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat b/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..b42cdd2d --- /dev/null +++ b/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,6-31+G(d) +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f64ee64c --- /dev/null +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVDZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6b6e8108 --- /dev/null +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVQZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b84f792e --- /dev/null +++ b/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/data/abs/beryllium_TBE_CBS_double.dat b/data/abs/beryllium_TBE_CBS_double.dat new file mode 100644 index 00000000..e5646184 --- /dev/null +++ b/data/abs/beryllium_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : TBE,CBS +# geom : +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D double 7.06 34 _ false diff --git a/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb915401 --- /dev/null +++ b/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..68812f58 --- /dev/null +++ b/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/data/abs/bh2_TBE_aug-cc-pVTZ.dat b/data/abs/bh2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3822a191 --- /dev/null +++ b/data/abs/bh2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_1 1 2 B_1 _ 1.18 _ _ false diff --git a/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f27d2f9e --- /dev/null +++ b/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_1 1 2 B_1 _ 1.19 _ _ false diff --git a/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..279bfca9 --- /dev/null +++ b/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..420aba56 --- /dev/null +++ b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c5dfe7a8 --- /dev/null +++ b/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4707b162 --- /dev/null +++ b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4707b162 --- /dev/null +++ b/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6169a71d --- /dev/null +++ b/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false diff --git a/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..faa1b037 --- /dev/null +++ b/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e0fd50e3 --- /dev/null +++ b/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b70e03e3 --- /dev/null +++ b/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..cbf9814a --- /dev/null +++ b/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/data/abs/butadiene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20009237 --- /dev/null +++ b/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b560789e --- /dev/null +++ b/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4fec73dc --- /dev/null +++ b/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/butadiene_CC3_6-31+G(d).dat b/data/abs/butadiene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..32f235c3 --- /dev/null +++ b/data/abs/butadiene_CC3_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/data/abs/butadiene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..f1d5a903 --- /dev/null +++ b/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/data/abs/butadiene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ad18b009 --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e3cd30fb --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/data/abs/butadiene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0c198a1e --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..5f712b77 --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b99aeb30 --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..221812c7 --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8ceade91 --- /dev/null +++ b/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat b/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..9dc87f4e --- /dev/null +++ b/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d58bf21 --- /dev/null +++ b/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Butadiene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d9ad433 --- /dev/null +++ b/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/data/abs/butadiene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..fc17bf92 --- /dev/null +++ b/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/data/abs/butadiene_CCSDT_6-31+G(d).dat b/data/abs/butadiene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..77574e04 --- /dev/null +++ b/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..99887914 --- /dev/null +++ b/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..75c23284 --- /dev/null +++ b/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..8b606b89 --- /dev/null +++ b/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false diff --git a/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67906566 --- /dev/null +++ b/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c57c035 --- /dev/null +++ b/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..47f8b53f --- /dev/null +++ b/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false diff --git a/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b297398f --- /dev/null +++ b/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.79 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false diff --git a/data/abs/butadiene_FCI_6-31+G(d).dat b/data/abs/butadiene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..9b340bb6 --- /dev/null +++ b/data/abs/butadiene_FCI_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false diff --git a/data/abs/butadiene_FCI_6-31+G(d)_double.dat b/data/abs/butadiene_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..2de6e5c4 --- /dev/null +++ b/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false diff --git a/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat b/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..12c83556 --- /dev/null +++ b/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false diff --git a/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f5374da --- /dev/null +++ b/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..9cd93f6f --- /dev/null +++ b/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..736b7a04 --- /dev/null +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b6ea5265 --- /dev/null +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4426b859 --- /dev/null +++ b/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..24242494 --- /dev/null +++ b/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..345c87e8 --- /dev/null +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8ceee6f8 --- /dev/null +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..87002f9e --- /dev/null +++ b/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e51776fa --- /dev/null +++ b/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.41 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false diff --git a/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48b8ef30 --- /dev/null +++ b/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.42 _ _ false diff --git a/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9cae4b1 --- /dev/null +++ b/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false diff --git a/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34828760 --- /dev/null +++ b/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false diff --git a/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f41b78a9 --- /dev/null +++ b/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Butadiene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false diff --git a/data/abs/butadiene_TBE(Full)_CBS.dat b/data/abs/butadiene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..dccd8b0d --- /dev/null +++ b/data/abs/butadiene_TBE(Full)_CBS.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false diff --git a/data/abs/butadiene_TBE_CBS_double.dat b/data/abs/butadiene_TBE_CBS_double.dat new file mode 100644 index 00000000..0b5f698f --- /dev/null +++ b/data/abs/butadiene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 6.50 75 _ false diff --git a/data/abs/butadiene_TBE_aug-cc-pVTZ.dat b/data/abs/butadiene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb07268b --- /dev/null +++ b/data/abs/butadiene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false diff --git a/data/abs/butadiene_exp.dat b/data/abs/butadiene_exp.dat new file mode 100644 index 00000000..1d18639e --- /dev/null +++ b/data/abs/butadiene_exp.dat @@ -0,0 +1,17 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..11e3c2e3 --- /dev/null +++ b/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4de05383 --- /dev/null +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f657ceae --- /dev/null +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..095ea2d8 --- /dev/null +++ b/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..c6444360 --- /dev/null +++ b/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..68e4f517 --- /dev/null +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..879d8492 --- /dev/null +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..12b83f94 --- /dev/null +++ b/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..52146a2c --- /dev/null +++ b/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..585bc090 --- /dev/null +++ b/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..65e7fc1a --- /dev/null +++ b/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d6975d01 --- /dev/null +++ b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..306b0553 --- /dev/null +++ b/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..a09fd18f --- /dev/null +++ b/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2522b064 --- /dev/null +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6c3cda86 --- /dev/null +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e971e33b --- /dev/null +++ b/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat b/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..5fe55376 --- /dev/null +++ b/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f675eb13 --- /dev/null +++ b/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..dbf84ad5 --- /dev/null +++ b/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false diff --git a/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c373a642 --- /dev/null +++ b/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ddbfaba7 --- /dev/null +++ b/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2a494e3e --- /dev/null +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a42cdbd6 --- /dev/null +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9d934475 --- /dev/null +++ b/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..98e2fe65 --- /dev/null +++ b/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb6584d8 --- /dev/null +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..df26eede --- /dev/null +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ad927509 --- /dev/null +++ b/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/data/abs/carbon_dimer_TBE_CBS_double.dat b/data/abs/carbon_dimer_TBE_CBS_double.dat new file mode 100644 index 00000000..75b7c8a4 --- /dev/null +++ b/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g double 2.06 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 2.40 0 _ false diff --git a/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ebf59b4e --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ca26be36 --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1d550d5 --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..99d45a5f --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f91cdec4 --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..74d7b153 --- /dev/null +++ b/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7a68265 --- /dev/null +++ b/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e62919f5 --- /dev/null +++ b/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..acd94a6c --- /dev/null +++ b/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b60a73f2 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.64 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..522ab808 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..b052ba3a --- /dev/null +++ b/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..183880b0 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.34 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/data/abs/carbon_monoxide_CC3_6-31+G(d).dat new file mode 100644 index 00000000..67c4d340 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bd0b9b4e --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..eb1a7c83 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..12b4527c --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e0810373 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..66614cae --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..4d2dee06 --- /dev/null +++ b/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ddd6a7f8 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e74295ac --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7c8f7f5f --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..21724d10 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.85 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bf6e1828 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e59e32d --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a19868c5 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.86 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..86adf746 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.77 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c26ca1dd --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83689719 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2dbd7305 --- /dev/null +++ b/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..24d3c7e0 --- /dev/null +++ b/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f74808c --- /dev/null +++ b/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec1d4214 --- /dev/null +++ b/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.63 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.29 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.80 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.01 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.78 _ _ false diff --git a/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat b/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..66118ffb --- /dev/null +++ b/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat b/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..195fa61f --- /dev/null +++ b/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.70 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4b5d8a7 --- /dev/null +++ b/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..852f73b8 --- /dev/null +++ b/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.25 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.77 _ _ false diff --git a/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73b14e97 --- /dev/null +++ b/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.97 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.39 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.93 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.13 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.99 _ _ false diff --git a/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8bdb0538 --- /dev/null +++ b/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.75 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.14 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 12.04 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.25 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 11.08 _ _ false diff --git a/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed7b1607 --- /dev/null +++ b/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.68 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.40 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.81 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.60 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.20 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.86 _ _ false diff --git a/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a89c6624 --- /dev/null +++ b/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/data/abs/carbon_monoxide_TBE(Full)_CBS.dat b/data/abs/carbon_monoxide_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a23bec9e --- /dev/null +++ b/data/abs/carbon_monoxide_TBE(Full)_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.168 false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.106 false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat b/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a00bbc86 --- /dev/null +++ b/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.106 false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/data/abs/carbon_monoxide_exp.dat b/data/abs/carbon_monoxide_exp.dat new file mode 100644 index 00000000..7723f963 --- /dev/null +++ b/data/abs/carbon_monoxide_exp.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat b/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..9cd40331 --- /dev/null +++ b/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1c0965ba --- /dev/null +++ b/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..d7218846 --- /dev/null +++ b/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0867de3f --- /dev/null +++ b/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat b/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..05b2db7a --- /dev/null +++ b/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..69ded226 --- /dev/null +++ b/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..1aea7b07 --- /dev/null +++ b/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4455a64a --- /dev/null +++ b/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false diff --git a/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat b/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..3ab8dd49 --- /dev/null +++ b/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2beb5184 --- /dev/null +++ b/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat b/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..46598d5b --- /dev/null +++ b/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1482cfbe --- /dev/null +++ b/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..7df42113 --- /dev/null +++ b/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..692bdc08 --- /dev/null +++ b/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false diff --git a/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat b/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..925c5603 --- /dev/null +++ b/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false diff --git a/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..aff25eaa --- /dev/null +++ b/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false diff --git a/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..610a814b --- /dev/null +++ b/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..15fc6477 --- /dev/null +++ b/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false diff --git a/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..e03c2b96 --- /dev/null +++ b/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..453690b7 --- /dev/null +++ b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..e0f1151e --- /dev/null +++ b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..aac719d3 --- /dev/null +++ b/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..c55db398 --- /dev/null +++ b/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false diff --git a/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bbe89f0e --- /dev/null +++ b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b5d3c909 --- /dev/null +++ b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..89fa37a9 --- /dev/null +++ b/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/data/abs/carbon_trimer_TBE_CBS_double.dat b/data/abs/carbon_trimer_TBE_CBS_double.dat new file mode 100644 index 00000000..246fad00 --- /dev/null +++ b/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g double 5.23 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 5.86 1 _ false diff --git a/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d621744c --- /dev/null +++ b/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.91 _ _ false diff --git a/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67a8bba1 --- /dev/null +++ b/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false diff --git a/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..324078ff --- /dev/null +++ b/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ false diff --git a/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f88a7f47 --- /dev/null +++ b/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false diff --git a/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..21e09d40 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c3dda20d --- /dev/null +++ b/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ false diff --git a/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/data/abs/carbonylfluoride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..cb1ddfb9 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat b/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..77993441 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..93ef4058 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat b/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a60a35f7 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e090274 --- /dev/null +++ b/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69800f78 --- /dev/null +++ b/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19c1cddb --- /dev/null +++ b/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..c2ac3225 --- /dev/null +++ b/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..efc14fc1 --- /dev/null +++ b/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.02 _ _ false diff --git a/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15e0b62b --- /dev/null +++ b/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d1fa329 --- /dev/null +++ b/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b9ed9e6 --- /dev/null +++ b/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..727fbf13 --- /dev/null +++ b/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..48a64fa2 --- /dev/null +++ b/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0042a05b --- /dev/null +++ b/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..167ccca0 --- /dev/null +++ b/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.21 _ _ false diff --git a/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79fdadc7 --- /dev/null +++ b/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.21 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c4450e9 --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5200e70d --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8739893 --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b0f9ca7 --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fa883c3 --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false diff --git a/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c879f641 --- /dev/null +++ b/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false diff --git a/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2b2ccca --- /dev/null +++ b/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ false diff --git a/data/abs/carbonylfluoride_TBE(Full)_CBS.dat b/data/abs/carbonylfluoride_TBE(Full)_CBS.dat new file mode 100644 index 00000000..7610ce6e --- /dev/null +++ b/data/abs/carbonylfluoride_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false diff --git a/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat b/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cd1fe529 --- /dev/null +++ b/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 91.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.06 97.8 _ false diff --git a/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d0984fd --- /dev/null +++ b/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.05 _ _ false diff --git a/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c659c6e --- /dev/null +++ b/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.34 _ _ false diff --git a/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb4e7a57 --- /dev/null +++ b/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.62 _ _ false diff --git a/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/data/abs/ccl2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6860d2d --- /dev/null +++ b/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.20 _ _ false diff --git a/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..bf880cbf --- /dev/null +++ b/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.26 _ _ false diff --git a/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5fef9765 --- /dev/null +++ b/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 _ _ false diff --git a/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a9ffb5b2 --- /dev/null +++ b/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/data/abs/ccl2_CC3_6-31+G(d).dat b/data/abs/ccl2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..d7b8ab66 --- /dev/null +++ b/data/abs/ccl2_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.41 _ _ false diff --git a/data/abs/ccl2_CC3_aug-cc-pV5Z.dat b/data/abs/ccl2_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..e14a841c --- /dev/null +++ b/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/data/abs/ccl2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..95743362 --- /dev/null +++ b/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.34 _ _ false diff --git a/data/abs/ccl2_CC3_aug-cc-pVQZ.dat b/data/abs/ccl2_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..07742c7a --- /dev/null +++ b/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.30 _ _ false diff --git a/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/data/abs/ccl2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b9c36d05 --- /dev/null +++ b/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ 0.002 false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 _ _ false diff --git a/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..590f9338 --- /dev/null +++ b/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.37 _ _ false diff --git a/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b21921f8 --- /dev/null +++ b/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.41 _ _ false diff --git a/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/data/abs/ccl2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..c912794d --- /dev/null +++ b/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.42 _ _ false diff --git a/data/abs/ccl2_CCSDT_6-31+G(d).dat b/data/abs/ccl2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d58f8a1f --- /dev/null +++ b/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.38 _ _ false diff --git a/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2ead89da --- /dev/null +++ b/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.31 _ _ false diff --git a/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1d627d5 --- /dev/null +++ b/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.26 _ _ false diff --git a/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..58936bff --- /dev/null +++ b/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.45 _ _ false diff --git a/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..617e56c5 --- /dev/null +++ b/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.24 _ _ false diff --git a/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7650b57a --- /dev/null +++ b/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.17 _ _ false diff --git a/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/data/abs/ccl2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3012d8b1 --- /dev/null +++ b/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.36 _ _ false diff --git a/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/data/abs/ccl2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1353600 --- /dev/null +++ b/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false diff --git a/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be043b41 --- /dev/null +++ b/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.46 _ _ false diff --git a/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..605b2367 --- /dev/null +++ b/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.46 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1deb27ca --- /dev/null +++ b/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ddb47a4f --- /dev/null +++ b/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.48 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..581de172 --- /dev/null +++ b/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f226ae04 --- /dev/null +++ b/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.48 _ _ false diff --git a/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f7a5311 --- /dev/null +++ b/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.59 _ _ false diff --git a/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..935ca881 --- /dev/null +++ b/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.59 _ _ false diff --git a/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3458e62 --- /dev/null +++ b/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.23 _ _ false diff --git a/data/abs/ccl2_TBE(Full)_CBS.dat b/data/abs/ccl2_TBE(Full)_CBS.dat new file mode 100644 index 00000000..aaa1d68f --- /dev/null +++ b/data/abs/ccl2_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.41 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.32 _ _ false diff --git a/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/data/abs/ccl2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5cc56ad1 --- /dev/null +++ b/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 93.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.40 88.3 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.31 96.1 _ false diff --git a/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..778dbf44 --- /dev/null +++ b/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.44 _ _ false diff --git a/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a0fc6e8f --- /dev/null +++ b/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.40 _ _ false diff --git a/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64a23b73 --- /dev/null +++ b/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.35 _ _ false diff --git a/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/data/abs/cclf_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19577705 --- /dev/null +++ b/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..d2a53ee1 --- /dev/null +++ b/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.53 _ _ false diff --git a/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..75ff7430 --- /dev/null +++ b/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.53 _ _ false diff --git a/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3107a6a6 --- /dev/null +++ b/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CC3_6-31+G(d).dat b/data/abs/cclf_CC3_6-31+G(d).dat new file mode 100644 index 00000000..d9b6a283 --- /dev/null +++ b/data/abs/cclf_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/cclf_CC3_aug-cc-pV5Z.dat b/data/abs/cclf_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..82d27bbe --- /dev/null +++ b/data/abs/cclf_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/data/abs/cclf_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f5fc20b8 --- /dev/null +++ b/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/abs/cclf_CC3_aug-cc-pVQZ.dat b/data/abs/cclf_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fdfbe2b5 --- /dev/null +++ b/data/abs/cclf_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/data/abs/cclf_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a3f0e61 --- /dev/null +++ b/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ 0.007 false diff --git a/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78b157d6 --- /dev/null +++ b/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48a7d5b6 --- /dev/null +++ b/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/data/abs/cclf_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..d5e809ab --- /dev/null +++ b/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/cclf_CCSDT_6-31+G(d).dat b/data/abs/cclf_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..fc918146 --- /dev/null +++ b/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..69189e4d --- /dev/null +++ b/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.62 _ _ false diff --git a/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3d1fdc0 --- /dev/null +++ b/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/data/abs/cclf_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e7933a5 --- /dev/null +++ b/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..36ff93e6 --- /dev/null +++ b/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3c427bd --- /dev/null +++ b/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.34 _ _ false diff --git a/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/data/abs/cclf_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dcab5165 --- /dev/null +++ b/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.62 _ _ false diff --git a/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/data/abs/cclf_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c2c82a8 --- /dev/null +++ b/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9d2be359 --- /dev/null +++ b/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.61 _ _ false diff --git a/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39aa647e --- /dev/null +++ b/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.61 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4510f354 --- /dev/null +++ b/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..24f129d5 --- /dev/null +++ b/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2984d334 --- /dev/null +++ b/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d3c58e3 --- /dev/null +++ b/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0698c512 --- /dev/null +++ b/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb69b4c9 --- /dev/null +++ b/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62afa076 --- /dev/null +++ b/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/cclf_TBE(Full)_CBS.dat b/data/abs/cclf_TBE(Full)_CBS.dat new file mode 100644 index 00000000..29889c02 --- /dev/null +++ b/data/abs/cclf_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/abs/cclf_TBE_aug-cc-pVTZ.dat b/data/abs/cclf_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fec24df2 --- /dev/null +++ b/data/abs/cclf_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 93.9 _ false diff --git a/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5751bbd1 --- /dev/null +++ b/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7be58ac --- /dev/null +++ b/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4204b9d1 --- /dev/null +++ b/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/data/abs/cf2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9459e897 --- /dev/null +++ b/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..f4a69610 --- /dev/null +++ b/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4a67a899 --- /dev/null +++ b/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/data/abs/cf2_CC3_6-31+G(d).dat b/data/abs/cf2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..28897b62 --- /dev/null +++ b/data/abs/cf2_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/cf2_CC3_aug-cc-pV5Z.dat b/data/abs/cf2_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..14e3bf4a --- /dev/null +++ b/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/data/abs/cf2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..584dc301 --- /dev/null +++ b/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/cf2_CC3_aug-cc-pVQZ.dat b/data/abs/cf2_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8ec823ce --- /dev/null +++ b/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/data/abs/cf2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dca2deb7 --- /dev/null +++ b/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.76 _ _ false diff --git a/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c3babf6 --- /dev/null +++ b/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88fb0dfc --- /dev/null +++ b/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.08 _ _ false diff --git a/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/data/abs/cf2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..5a3e2d86 --- /dev/null +++ b/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1fff6ee9 --- /dev/null +++ b/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/cf2_CCSDT_6-31+G(d).dat b/data/abs/cf2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..957c3210 --- /dev/null +++ b/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0108bbf3 --- /dev/null +++ b/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26b02bc2 --- /dev/null +++ b/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/data/abs/cf2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1aefc68 --- /dev/null +++ b/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false diff --git a/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9415ca7 --- /dev/null +++ b/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.63 _ _ false diff --git a/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8884f956 --- /dev/null +++ b/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/data/abs/cf2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ae99dd01 --- /dev/null +++ b/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/data/abs/cf2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f599434 --- /dev/null +++ b/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fa37a0d5 --- /dev/null +++ b/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.79 _ _ false diff --git a/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df741256 --- /dev/null +++ b/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.79 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e99251ba --- /dev/null +++ b/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6afadf8 --- /dev/null +++ b/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.74 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dce20d1e --- /dev/null +++ b/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false diff --git a/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..537fa6ad --- /dev/null +++ b/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.74 _ _ false diff --git a/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a57cc886 --- /dev/null +++ b/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90f65fc6 --- /dev/null +++ b/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..703efdce --- /dev/null +++ b/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false diff --git a/data/abs/cf2_TBE(Full)_CBS.dat b/data/abs/cf2_TBE(Full)_CBS.dat new file mode 100644 index 00000000..71685817 --- /dev/null +++ b/data/abs/cf2_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ false diff --git a/data/abs/cf2_TBE_aug-cc-pVTZ.dat b/data/abs/cf2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..625747f6 --- /dev/null +++ b/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 94.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 99.1 _ false diff --git a/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..68b0fcf4 --- /dev/null +++ b/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.97 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.19 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9a10db4 --- /dev/null +++ b/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.87 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.98 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.20 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.66 _ _ false diff --git a/data/abs/ch3_TBE_aug-cc-pVTZ.dat b/data/abs/ch3_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e84eccf --- /dev/null +++ b/data/abs/ch3_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.96 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.18 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f4c7dd7 --- /dev/null +++ b/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.86 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.97 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.19 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93aa0698 --- /dev/null +++ b/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.89 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 7.00 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.21 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.67 _ _ false diff --git a/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..559e2b84 --- /dev/null +++ b/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Delta _ 3.10 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.55 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.40 _ _ false diff --git a/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33daa51a --- /dev/null +++ b/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Delta _ 3.17 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 4.39 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 5.36 _ _ false diff --git a/data/abs/ch_TBE_aug-cc-pVTZ.dat b/data/abs/ch_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..615595dc --- /dev/null +++ b/data/abs/ch_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Delta _ 2.91 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.29 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 3.98 _ _ false diff --git a/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/data/abs/ch_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dabdaf1 --- /dev/null +++ b/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Delta _ 3.11 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.61 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.45 _ _ false diff --git a/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c84c52a3 --- /dev/null +++ b/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Delta _ 3.18 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 4.58 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 5.47 _ _ false diff --git a/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ea2a47d3 --- /dev/null +++ b/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 1.36 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.26 _ _ false diff --git a/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf7c7c21 --- /dev/null +++ b/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.35 _ _ false diff --git a/data/abs/cn_TBE_aug-cc-pVTZ.dat b/data/abs/cn_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f20f88aa --- /dev/null +++ b/data/abs/cn_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.22 _ _ false diff --git a/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/data/abs/cn_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcc09b8d --- /dev/null +++ b/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 1.40 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.31 _ _ false diff --git a/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7533db4 --- /dev/null +++ b/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 1.56 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.54 _ _ false diff --git a/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3e7a4d4 --- /dev/null +++ b/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.77 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.51 _ _ false diff --git a/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d3d614b --- /dev/null +++ b/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.25 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.60 _ _ false diff --git a/data/abs/cno_TBE_aug-cc-pVTZ.dat b/data/abs/cno_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac45e015 --- /dev/null +++ b/data/abs/cno_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.61 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.49 _ _ false diff --git a/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/data/abs/cno_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a1409f1 --- /dev/null +++ b/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.75 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.52 _ _ false diff --git a/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b49e1da2 --- /dev/null +++ b/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.24 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.68 _ _ false diff --git a/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef5c3e5d --- /dev/null +++ b/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.68 _ _ false diff --git a/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b154fa7 --- /dev/null +++ b/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.02 _ _ false diff --git a/data/abs/co+_TBE_aug-cc-pVTZ.dat b/data/abs/co+_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d832de54 --- /dev/null +++ b/data/abs/co+_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 3.28 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.81 _ _ false diff --git a/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/data/abs/co+_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..622c32d0 --- /dev/null +++ b/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 3.33 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.76 _ _ false diff --git a/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..411509fa --- /dev/null +++ b/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Sigma^+ 1 2 \Pi _ 3.60 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bddff785 --- /dev/null +++ b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a363d0a3 --- /dev/null +++ b/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b5e16f5e --- /dev/null +++ b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b5e16f5e --- /dev/null +++ b/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..abb23fc2 --- /dev/null +++ b/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e0fd9681 --- /dev/null +++ b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e0220c59 --- /dev/null +++ b/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..480eda25 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.07 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false diff --git a/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..9ce1e4f8 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.07 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_6-31+G(d).dat b/data/abs/cyanoacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..15cbc93c --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..ba090567 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..57ce7126 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.28 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b7c58223 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37ad746b --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5c7273b7 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat b/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..d918c1f7 --- /dev/null +++ b/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d188cff4 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f2aa0a5f --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..60818006 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5a70024b --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat b/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..4401ec6d --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.31 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.34 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..65cf9521 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.19 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.27 _ _ false diff --git a/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84298340 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.09 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false diff --git a/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd0c6b21 --- /dev/null +++ b/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0f86c6d --- /dev/null +++ b/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c054bb46 --- /dev/null +++ b/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/cyanoacetylene_FCI_6-31+G(d).dat b/data/abs/cyanoacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..5cf0efa5 --- /dev/null +++ b/data/abs/cyanoacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.28 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.32 _ _ false diff --git a/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b8f5c057 --- /dev/null +++ b/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.14 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.20 _ _ false diff --git a/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9b0cf33 --- /dev/null +++ b/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.78 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 6.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 5.19 _ _ false diff --git a/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23155132 --- /dev/null +++ b/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1ee166a --- /dev/null +++ b/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39aa5db7 --- /dev/null +++ b/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false diff --git a/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..898884b8 --- /dev/null +++ b/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dbe55a3 --- /dev/null +++ b/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/cyanoacetylene_TBE(Full)_CBS.dat b/data/abs/cyanoacetylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..2aec5ec7 --- /dev/null +++ b/data/abs/cyanoacetylene_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 98.5 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd12b409 --- /dev/null +++ b/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/data/abs/cyanoacetylene_exp.dat b/data/abs/cyanoacetylene_exp.dat new file mode 100644 index 00000000..53a14267 --- /dev/null +++ b/data/abs/cyanoacetylene_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.77 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32d6bd93 --- /dev/null +++ b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c100f39b --- /dev/null +++ b/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7540c17e --- /dev/null +++ b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7540c17e --- /dev/null +++ b/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..19024001 --- /dev/null +++ b/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2e11f96 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..473b10b1 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..52c15305 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ce6498bd --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..46fd8bec --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2ea8c9a4 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b807603 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..009a8e59 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat b/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..bc025293 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5614a247 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..408e77d4 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..353abab7 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c6b85698 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5597a7ec --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7ac6d72 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed7a2260 --- /dev/null +++ b/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..910e38dd --- /dev/null +++ b/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat new file mode 100644 index 00000000..11ca8c30 --- /dev/null +++ b/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9c3c08a --- /dev/null +++ b/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00ebd64c --- /dev/null +++ b/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2a42182 --- /dev/null +++ b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a2c7ab6 --- /dev/null +++ b/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false diff --git a/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0bc5292 --- /dev/null +++ b/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..646aa0c9 --- /dev/null +++ b/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat b/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..23ff90d3 --- /dev/null +++ b/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false diff --git a/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..741d5b15 --- /dev/null +++ b/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/data/abs/cyanoformaldehyde_exp.dat b/data/abs/cyanoformaldehyde_exp.dat new file mode 100644 index 00000000..e3352fbc --- /dev/null +++ b/data/abs/cyanoformaldehyde_exp.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91e89725 --- /dev/null +++ b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c3fdce14 --- /dev/null +++ b/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b53842fe --- /dev/null +++ b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b9799e7e --- /dev/null +++ b/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0b7c96f3 --- /dev/null +++ b/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ce8d8db --- /dev/null +++ b/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c199c705 --- /dev/null +++ b/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..984047ef --- /dev/null +++ b/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..44e53b49 --- /dev/null +++ b/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_CC3_6-31+G(d).dat b/data/abs/cyanogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..1d0896fa --- /dev/null +++ b/data/abs/cyanogen_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat b/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..7e5e4b58 --- /dev/null +++ b/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat b/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..826d11f8 --- /dev/null +++ b/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat b/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ce08277c --- /dev/null +++ b/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa70c35d --- /dev/null +++ b/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0668f878 --- /dev/null +++ b/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat b/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c3467c02 --- /dev/null +++ b/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32fd61be --- /dev/null +++ b/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6021c43f --- /dev/null +++ b/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat b/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..63e61093 --- /dev/null +++ b/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.94 _ _ false diff --git a/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3e5c99f2 --- /dev/null +++ b/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false diff --git a/data/abs/cyanogen_CCSDT_6-31+G(d).dat b/data/abs/cyanogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..7b484ab1 --- /dev/null +++ b/data/abs/cyanogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.89 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f592a90c --- /dev/null +++ b/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.78 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7afa38c2 --- /dev/null +++ b/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.67 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1875964 --- /dev/null +++ b/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..155c70b4 --- /dev/null +++ b/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd3ec4ab --- /dev/null +++ b/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/data/abs/cyanogen_FCI_6-31+G(d).dat b/data/abs/cyanogen_FCI_6-31+G(d).dat new file mode 100644 index 00000000..c9ba57a2 --- /dev/null +++ b/data/abs/cyanogen_FCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.87 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat b/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f3f07a42 --- /dev/null +++ b/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.74 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.87 _ _ false diff --git a/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ea821158 --- /dev/null +++ b/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false diff --git a/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..139f939f --- /dev/null +++ b/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false diff --git a/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81eac69d --- /dev/null +++ b/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ca97825 --- /dev/null +++ b/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false diff --git a/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..640c49ae --- /dev/null +++ b/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/cyanogen_TBE(Full)_CBS.dat b/data/abs/cyanogen_TBE(Full)_CBS.dat new file mode 100644 index 00000000..05071d02 --- /dev/null +++ b/data/abs/cyanogen_TBE(Full)_CBS.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false diff --git a/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51171d14 --- /dev/null +++ b/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false diff --git a/data/abs/cyanogen_exp.dat b/data/abs/cyanogen_exp.dat new file mode 100644 index 00000000..81144cea --- /dev/null +++ b/data/abs/cyanogen_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 5.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 5.99 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.13 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19f9c9ae --- /dev/null +++ b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..af939827 --- /dev/null +++ b/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..726ae68a --- /dev/null +++ b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..726ae68a --- /dev/null +++ b/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false diff --git a/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8d8ac9d0 --- /dev/null +++ b/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false diff --git a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9091207 --- /dev/null +++ b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false diff --git a/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4f481836 --- /dev/null +++ b/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_6-31+G(d).dat b/data/abs/cyclopentadiene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..93c0f425 --- /dev/null +++ b/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d21cc140 --- /dev/null +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cd1d1c07 --- /dev/null +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c17bec58 --- /dev/null +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d1008417 --- /dev/null +++ b/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e892ea33 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1c991d1 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat b/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..185e3d94 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false diff --git a/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1fe2def1 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e23d8e1 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false diff --git a/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7752e343 --- /dev/null +++ b/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false diff --git a/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..852f8c5a --- /dev/null +++ b/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false diff --git a/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..07f5ce8d --- /dev/null +++ b/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.04 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false diff --git a/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6e5c339 --- /dev/null +++ b/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.40 _ _ false diff --git a/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..341b3ff1 --- /dev/null +++ b/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false diff --git a/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a893422a --- /dev/null +++ b/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.97 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false diff --git a/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a125b422 --- /dev/null +++ b/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false diff --git a/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e89a8447 --- /dev/null +++ b/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false diff --git a/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf8f5ac7 --- /dev/null +++ b/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false diff --git a/data/abs/cyclopentadiene_TBE(Full)_CBS.dat b/data/abs/cyclopentadiene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e6d3f09f --- /dev/null +++ b/data/abs/cyclopentadiene_TBE(Full)_CBS.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.42 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.38 97.9 _ false diff --git a/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbe356a1 --- /dev/null +++ b/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 97.9 _ false diff --git a/data/abs/cyclopentadiene_exp.dat b/data/abs/cyclopentadiene_exp.dat new file mode 100644 index 00000000..0b9dfa96 --- /dev/null +++ b/data/abs/cyclopentadiene_exp.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ false diff --git a/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8dfe135 --- /dev/null +++ b/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.55 _ _ false diff --git a/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb983c52 --- /dev/null +++ b/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.76 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.37 _ _ false diff --git a/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20009b99 --- /dev/null +++ b/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true diff --git a/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dbfb7a7 --- /dev/null +++ b/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..654f44ce --- /dev/null +++ b/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ true diff --git a/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d181e72b --- /dev/null +++ b/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e16e0d19 --- /dev/null +++ b/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03ac4058 --- /dev/null +++ b/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false diff --git a/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91fc9956 --- /dev/null +++ b/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.67 _ _ false diff --git a/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b243deb5 --- /dev/null +++ b/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6acfb78c --- /dev/null +++ b/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 _ _ false diff --git a/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4cc00d12 --- /dev/null +++ b/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d318b30a --- /dev/null +++ b/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c82a58c5 --- /dev/null +++ b/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 _ _ false diff --git a/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa03fdc2 --- /dev/null +++ b/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false diff --git a/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ff43756 --- /dev/null +++ b/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ true diff --git a/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c95d4d3e --- /dev/null +++ b/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false diff --git a/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec1b320c --- /dev/null +++ b/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.17 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false diff --git a/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3abd9160 --- /dev/null +++ b/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true diff --git a/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2aa5b971 --- /dev/null +++ b/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d90f1e7c --- /dev/null +++ b/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.64 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true diff --git a/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc055ec5 --- /dev/null +++ b/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true diff --git a/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..68f2dca0 --- /dev/null +++ b/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true diff --git a/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e318940 --- /dev/null +++ b/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false diff --git a/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ee5d0381 --- /dev/null +++ b/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.42 _ _ false diff --git a/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b67f2d8f --- /dev/null +++ b/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..99b70ddc --- /dev/null +++ b/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7eca54ed --- /dev/null +++ b/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a2d0021 --- /dev/null +++ b/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false diff --git a/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15a60e76 --- /dev/null +++ b/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dae92d2a --- /dev/null +++ b/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false diff --git a/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2de4692 --- /dev/null +++ b/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ true diff --git a/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..581557d6 --- /dev/null +++ b/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..77076df2 --- /dev/null +++ b/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b1433a1 --- /dev/null +++ b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c6718822 --- /dev/null +++ b/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d16e5a39 --- /dev/null +++ b/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..38ac3235 --- /dev/null +++ b/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa753d78 --- /dev/null +++ b/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false diff --git a/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..357414f0 --- /dev/null +++ b/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false diff --git a/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7164ecb0 --- /dev/null +++ b/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/cyclopropene_CC3_6-31+G(d).dat b/data/abs/cyclopropene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f53f50cf --- /dev/null +++ b/data/abs/cyclopropene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61 _ _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b5cec76b --- /dev/null +++ b/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat b/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6a756a58 --- /dev/null +++ b/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.41 _ _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2a2505a --- /dev/null +++ b/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5f648179 --- /dev/null +++ b/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b27e994 --- /dev/null +++ b/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9759d4c --- /dev/null +++ b/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/data/abs/cyclopropene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..0d1c3117 --- /dev/null +++ b/data/abs/cyclopropene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false diff --git a/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0303c1ea --- /dev/null +++ b/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a51c5da --- /dev/null +++ b/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb21c90f --- /dev/null +++ b/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e032b95 --- /dev/null +++ b/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49 _ _ false diff --git a/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a706e69 --- /dev/null +++ b/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..259ab230 --- /dev/null +++ b/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.42 _ _ false diff --git a/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat b/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..db10a41c --- /dev/null +++ b/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat b/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6ef4328 --- /dev/null +++ b/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45342835 --- /dev/null +++ b/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false diff --git a/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4cbd5479 --- /dev/null +++ b/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false diff --git a/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e592110 --- /dev/null +++ b/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.71 _ _ false diff --git a/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce2fdca2 --- /dev/null +++ b/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.69 _ _ false diff --git a/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b166a61 --- /dev/null +++ b/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57 _ _ false diff --git a/data/abs/cyclopropene_TBE(Full)_CBS.dat b/data/abs/cyclopropene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..5dfcf1ea --- /dev/null +++ b/data/abs/cyclopropene_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bed0625e --- /dev/null +++ b/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/data/abs/cyclopropene_exp.dat b/data/abs/cyclopropene_exp.dat new file mode 100644 index 00000000..d6832044 --- /dev/null +++ b/data/abs/cyclopropene_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1579fb57 --- /dev/null +++ b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e2755b79 --- /dev/null +++ b/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0348bf37 --- /dev/null +++ b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0348bf37 --- /dev/null +++ b/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0f252d5f --- /dev/null +++ b/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..088f080a --- /dev/null +++ b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..03786cb4 --- /dev/null +++ b/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..80514de9 --- /dev/null +++ b/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_6-31+G(d).dat b/data/abs/cyclopropenethione_CC3_6-31+G(d).dat new file mode 100644 index 00000000..54880dde --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..3097660b --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d416ff76 --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e2b78e7d --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7f98178d --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..02cf79f8 --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat b/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..34809efb --- /dev/null +++ b/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b669a1db --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d15e7e2e --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat b/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..032147ab --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat b/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..65956f70 --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bb99becd --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8f23ffd --- /dev/null +++ b/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false diff --git a/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ef3fed1 --- /dev/null +++ b/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..58192ba1 --- /dev/null +++ b/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false diff --git a/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e5ed9cb --- /dev/null +++ b/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/cyclopropenethione_FCI_6-31+G(d).dat b/data/abs/cyclopropenethione_FCI_6-31+G(d).dat new file mode 100644 index 00000000..075a4457 --- /dev/null +++ b/data/abs/cyclopropenethione_FCI_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18a75e40 --- /dev/null +++ b/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.13 _ _ false diff --git a/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6b02e58 --- /dev/null +++ b/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..58a4ba7d --- /dev/null +++ b/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c96be78f --- /dev/null +++ b/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e433e159 --- /dev/null +++ b/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fed5442 --- /dev/null +++ b/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false diff --git a/data/abs/cyclopropenethione_TBE(Full)_CBS.dat b/data/abs/cyclopropenethione_TBE(Full)_CBS.dat new file mode 100644 index 00000000..b7d5ed00 --- /dev/null +++ b/data/abs/cyclopropenethione_TBE(Full)_CBS.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.48 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.36 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false diff --git a/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6458524c --- /dev/null +++ b/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false diff --git a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1890fb91 --- /dev/null +++ b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1b745942 --- /dev/null +++ b/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6ac38119 --- /dev/null +++ b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6ac38119 --- /dev/null +++ b/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..257ab55c --- /dev/null +++ b/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..66927b5e --- /dev/null +++ b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false diff --git a/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..62217d60 --- /dev/null +++ b/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..958a1c6a --- /dev/null +++ b/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/data/abs/cyclopropenone_CC3_6-31+G(d).dat b/data/abs/cyclopropenone_CC3_6-31+G(d).dat new file mode 100644 index 00000000..05a9f3df --- /dev/null +++ b/data/abs/cyclopropenone_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 B_2 _ 6.70 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat b/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..21fe7d19 --- /dev/null +++ b/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..81818b67 --- /dev/null +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..70a34283 --- /dev/null +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edc7fb6c --- /dev/null +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5bf8fe87 --- /dev/null +++ b/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat b/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..38de6fb3 --- /dev/null +++ b/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bd46bd7 --- /dev/null +++ b/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b098f9bd --- /dev/null +++ b/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false diff --git a/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat b/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..6fc26e12 --- /dev/null +++ b/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_2 _ 6.68 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat b/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..115d892b --- /dev/null +++ b/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 _ 6.67 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.88 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..75939dad --- /dev/null +++ b/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.78 _ _ false diff --git a/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecb56c0e --- /dev/null +++ b/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2317a130 --- /dev/null +++ b/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33046807 --- /dev/null +++ b/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false diff --git a/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6290c185 --- /dev/null +++ b/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.93 _ _ false diff --git a/data/abs/cyclopropenone_FCI_6-31+G(d).dat b/data/abs/cyclopropenone_FCI_6-31+G(d).dat new file mode 100644 index 00000000..e71d57b9 --- /dev/null +++ b/data/abs/cyclopropenone_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17b1fb44 --- /dev/null +++ b/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15ab28ab --- /dev/null +++ b/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e5d0112 --- /dev/null +++ b/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false diff --git a/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2dee984 --- /dev/null +++ b/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false diff --git a/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..caed8068 --- /dev/null +++ b/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a69815d8 --- /dev/null +++ b/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Cyclopropenone +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/cyclopropenone_TBE(Full)_CBS.dat b/data/abs/cyclopropenone_TBE(Full)_CBS.dat new file mode 100644 index 00000000..084d5e35 --- /dev/null +++ b/data/abs/cyclopropenone_TBE(Full)_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 98.1 _ false diff --git a/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d869ec27 --- /dev/null +++ b/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 98.1 _ false diff --git a/data/abs/cyclopropenone_exp.dat b/data/abs/cyclopropenone_exp.dat new file mode 100644 index 00000000..a74b158c --- /dev/null +++ b/data/abs/cyclopropenone_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.1 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true diff --git a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..21850090 --- /dev/null +++ b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5549f500 --- /dev/null +++ b/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b5643eef --- /dev/null +++ b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b5643eef --- /dev/null +++ b/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ff3c74fb --- /dev/null +++ b/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3b62cd3 --- /dev/null +++ b/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c1ccfd03 --- /dev/null +++ b/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4c4ea73a --- /dev/null +++ b/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..862f77bb --- /dev/null +++ b/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_6-31+G(d).dat b/data/abs/diacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..505c17ba --- /dev/null +++ b/data/abs/diacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat b/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..55d6018d --- /dev/null +++ b/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat b/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fcb22a23 --- /dev/null +++ b/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat b/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e0b768d2 --- /dev/null +++ b/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba66651c --- /dev/null +++ b/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..13f86d14 --- /dev/null +++ b/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat b/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..dc92d8c7 --- /dev/null +++ b/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dac8d017 --- /dev/null +++ b/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edfbeba2 --- /dev/null +++ b/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat b/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..beb3c628 --- /dev/null +++ b/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.92 _ _ false diff --git a/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..11470f8b --- /dev/null +++ b/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.43 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false diff --git a/data/abs/diacetylene_CCSDT_6-31+G(d).dat b/data/abs/diacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..0feecd25 --- /dev/null +++ b/data/abs/diacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.58 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.85 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat b/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9ea61a56 --- /dev/null +++ b/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.45 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.85 _ _ false diff --git a/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..98aa26b6 --- /dev/null +++ b/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.62 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.79 _ _ false diff --git a/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd3b3f4d --- /dev/null +++ b/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48e1a353 --- /dev/null +++ b/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da501e7c --- /dev/null +++ b/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/diacetylene_FCI_6-31+G(d).dat b/data/abs/diacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..6f9c4d78 --- /dev/null +++ b/data/abs/diacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.52 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.84 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.94 _ _ false diff --git a/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat b/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..43ab0b63 --- /dev/null +++ b/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.47 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.85 _ _ false diff --git a/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecdbfae4 --- /dev/null +++ b/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.78 _ _ false diff --git a/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42c5b336 --- /dev/null +++ b/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9093367 --- /dev/null +++ b/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f11a0c56 --- /dev/null +++ b/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c78277c --- /dev/null +++ b/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27d646fd --- /dev/null +++ b/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/diacetylene_TBE(Full)_CBS.dat b/data/abs/diacetylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..0eb6dc37 --- /dev/null +++ b/data/abs/diacetylene_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dccfb8f2 --- /dev/null +++ b/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/data/abs/diacetylene_exp.dat b/data/abs/diacetylene_exp.dat new file mode 100644 index 00000000..39ef9630 --- /dev/null +++ b/data/abs/diacetylene_exp.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 4.81 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 2.7 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 3.21 _ _ false diff --git a/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..43f430eb --- /dev/null +++ b/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.77 _ _ false diff --git a/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d502188 --- /dev/null +++ b/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63869b39 --- /dev/null +++ b/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.68 _ _ false diff --git a/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fcf1a389 --- /dev/null +++ b/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.75 _ _ false diff --git a/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/data/abs/diazirine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec08c609 --- /dev/null +++ b/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 93.8 0.132 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.83 98.4 _ false diff --git a/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fc6dbcb8 --- /dev/null +++ b/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3b318cb --- /dev/null +++ b/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1df4aa87 --- /dev/null +++ b/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8799126 --- /dev/null +++ b/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.97 _ _ false diff --git a/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..082a2e4f --- /dev/null +++ b/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.96 _ _ false diff --git a/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e78ac0e --- /dev/null +++ b/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false diff --git a/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b48848d6 --- /dev/null +++ b/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..450fade3 --- /dev/null +++ b/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false diff --git a/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b7ace0f --- /dev/null +++ b/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.95 _ _ false diff --git a/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5df25586 --- /dev/null +++ b/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.7 _ _ false diff --git a/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/data/abs/diazirine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f4194bb --- /dev/null +++ b/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.27 90.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 93.8 0.132 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.81 98.4 _ false diff --git a/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d843c4bf --- /dev/null +++ b/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e242b2ab --- /dev/null +++ b/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5367b5f2 --- /dev/null +++ b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false diff --git a/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7e3e327c --- /dev/null +++ b/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false diff --git a/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10bdf9f1 --- /dev/null +++ b/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false diff --git a/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1db64b89 --- /dev/null +++ b/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false diff --git a/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3730ee8e --- /dev/null +++ b/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..494e00c0 --- /dev/null +++ b/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..60a6dfb3 --- /dev/null +++ b/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..24d9c5a2 --- /dev/null +++ b/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.70 _ _ false diff --git a/data/abs/diazomethane_CC3_6-31+G(d).dat b/data/abs/diazomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..dcf9bfd2 --- /dev/null +++ b/data/abs/diazomethane_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c3948689 --- /dev/null +++ b/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat b/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a5e4fe1f --- /dev/null +++ b/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8078a8f9 --- /dev/null +++ b/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6853431f --- /dev/null +++ b/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f5c3033 --- /dev/null +++ b/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecf64dde --- /dev/null +++ b/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/data/abs/diazomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..ade6a14a --- /dev/null +++ b/data/abs/diazomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..91770bef --- /dev/null +++ b/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c4c39c28 --- /dev/null +++ b/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat b/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3397ed42 --- /dev/null +++ b/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.42 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33c771eb --- /dev/null +++ b/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false diff --git a/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6ae71190 --- /dev/null +++ b/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9d19eae5 --- /dev/null +++ b/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.64 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false diff --git a/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat b/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5eb14a9a --- /dev/null +++ b/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat b/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d0fb89b --- /dev/null +++ b/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false diff --git a/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f91b33f --- /dev/null +++ b/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c112b2d --- /dev/null +++ b/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false diff --git a/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..01613215 --- /dev/null +++ b/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.02 _ _ false diff --git a/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aeb0f78e --- /dev/null +++ b/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.61 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ac9bafa --- /dev/null +++ b/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false diff --git a/data/abs/diazomethane_TBE(Full)_CBS.dat b/data/abs/diazomethane_TBE(Full)_CBS.dat new file mode 100644 index 00000000..5024db39 --- /dev/null +++ b/data/abs/diazomethane_TBE(Full)_CBS.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false diff --git a/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat b/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc47e3df --- /dev/null +++ b/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.016 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false diff --git a/data/abs/diazomethane_exp.dat b/data/abs/diazomethane_exp.dat new file mode 100644 index 00000000..a3bbdcea --- /dev/null +++ b/data/abs/diazomethane_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false diff --git a/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06eeffa4 --- /dev/null +++ b/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false diff --git a/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31e87b6b --- /dev/null +++ b/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..162b709c --- /dev/null +++ b/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a539021 --- /dev/null +++ b/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/data/abs/difluorodiazirine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..80abf11a --- /dev/null +++ b/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7985983a --- /dev/null +++ b/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat b/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ef1f55a5 --- /dev/null +++ b/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9bb732f7 --- /dev/null +++ b/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ 0.002 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ 0.026 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..010f0151 --- /dev/null +++ b/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf3c51a5 --- /dev/null +++ b/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..60f2b3de --- /dev/null +++ b/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false diff --git a/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9f59ebf5 --- /dev/null +++ b/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3677684 --- /dev/null +++ b/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false diff --git a/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6c74bbd --- /dev/null +++ b/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c4c12f0 --- /dev/null +++ b/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93dae177 --- /dev/null +++ b/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e14931b3 --- /dev/null +++ b/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fa03d6d7 --- /dev/null +++ b/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ec502b5 --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3372a8ca --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef5f7ae5 --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..177fc5ab --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d5c6879 --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b94cbaed --- /dev/null +++ b/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b723e0e9 --- /dev/null +++ b/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/difluorodiazirine_TBE(Full)_CBS.dat b/data/abs/difluorodiazirine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..199a765e --- /dev/null +++ b/data/abs/difluorodiazirine_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat b/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c8004a48 --- /dev/null +++ b/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 91.4 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 93.3 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 98.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 98.4 _ false diff --git a/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa50470e --- /dev/null +++ b/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..49a04161 --- /dev/null +++ b/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..704d949e --- /dev/null +++ b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false diff --git a/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fb793ce8 --- /dev/null +++ b/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false diff --git a/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08871cde --- /dev/null +++ b/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false diff --git a/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..da46f5c3 --- /dev/null +++ b/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false diff --git a/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fcfea64b --- /dev/null +++ b/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5f1a6d3a --- /dev/null +++ b/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..b4f8a3cd --- /dev/null +++ b/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f93bef89 --- /dev/null +++ b/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..1090d14a --- /dev/null +++ b/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..19429789 --- /dev/null +++ b/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..0c9d05a0 --- /dev/null +++ b/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/dinitrogen_CC3_6-31+G(d).dat b/data/abs/dinitrogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..6abbfcc3 --- /dev/null +++ b/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..af89582a --- /dev/null +++ b/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..812775f1 --- /dev/null +++ b/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7432d529 --- /dev/null +++ b/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f02a84ea --- /dev/null +++ b/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..8e6947e6 --- /dev/null +++ b/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat b/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..cdcd0150 --- /dev/null +++ b/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..609e2ac6 --- /dev/null +++ b/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false diff --git a/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e91da60a --- /dev/null +++ b/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false diff --git a/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a0b5787c --- /dev/null +++ b/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..57a487f1 --- /dev/null +++ b/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false diff --git a/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2f40f8d9 --- /dev/null +++ b/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..813d6417 --- /dev/null +++ b/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/data/abs/dinitrogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a785db5b --- /dev/null +++ b/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..33df116f --- /dev/null +++ b/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false diff --git a/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..19f754be --- /dev/null +++ b/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..66ec7b1f --- /dev/null +++ b/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02d963f5 --- /dev/null +++ b/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false diff --git a/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..341f0f1e --- /dev/null +++ b/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06a12f85 --- /dev/null +++ b/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bae027cb --- /dev/null +++ b/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.59 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.38 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.23 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.13 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false diff --git a/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat b/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4ee79932 --- /dev/null +++ b/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat b/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5a74fd3c --- /dev/null +++ b/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat b/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f227666 --- /dev/null +++ b/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6c6e4cd --- /dev/null +++ b/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.75 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.97 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false diff --git a/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbf67ea5 --- /dev/null +++ b/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.50 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.25 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.28 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.24 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false diff --git a/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31e93a76 --- /dev/null +++ b/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.55 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.63 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.41 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.03 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.43 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.21 _ _ false diff --git a/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91ed3387 --- /dev/null +++ b/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.51 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.69 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.23 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.98 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.40 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false diff --git a/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..590b740c --- /dev/null +++ b/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false diff --git a/data/abs/dinitrogen_TBE(Full)_CBS.dat b/data/abs/dinitrogen_TBE(Full)_CBS.dat new file mode 100644 index 00000000..d4f41d71 --- /dev/null +++ b/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.95 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false diff --git a/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17e240fa --- /dev/null +++ b/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false diff --git a/data/abs/dinitrogen_exp.dat b/data/abs/dinitrogen_exp.dat new file mode 100644 index 00000000..ffc87509 --- /dev/null +++ b/data/abs/dinitrogen_exp.dat @@ -0,0 +1,20 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e0b7ae4 --- /dev/null +++ b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..25b54945 --- /dev/null +++ b/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..015103d3 --- /dev/null +++ b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d88e714a --- /dev/null +++ b/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52a64ab5 --- /dev/null +++ b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b92227dc --- /dev/null +++ b/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..7b335fe7 --- /dev/null +++ b/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0825d082 --- /dev/null +++ b/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..1890a095 --- /dev/null +++ b/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c448932a --- /dev/null +++ b/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/data/abs/ethylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..12173963 --- /dev/null +++ b/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2f5d307a --- /dev/null +++ b/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..73973308 --- /dev/null +++ b/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false diff --git a/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4755b693 --- /dev/null +++ b/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..b5539e24 --- /dev/null +++ b/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..02dca470 --- /dev/null +++ b/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/data/abs/ethylene_CC3_6-31+G(d).dat b/data/abs/ethylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..3d4e4316 --- /dev/null +++ b/data/abs/ethylene_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false diff --git a/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/data/abs/ethylene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..b9139f87 --- /dev/null +++ b/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/data/abs/ethylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ef16999c --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ec4dd176 --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/data/abs/ethylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..27c7b3fc --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..f204b61c --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83ae0818 --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b3a8d35e --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..272c4b64 --- /dev/null +++ b/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false diff --git a/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat b/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..a63b048a --- /dev/null +++ b/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83a4fee4 --- /dev/null +++ b/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f68af6e4 --- /dev/null +++ b/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..22e54793 --- /dev/null +++ b/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/data/abs/ethylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..db76ccc2 --- /dev/null +++ b/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..7de766bc --- /dev/null +++ b/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..06b79861 --- /dev/null +++ b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..411fba71 --- /dev/null +++ b/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..006259f1 --- /dev/null +++ b/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/data/abs/ethylene_CCSDT_6-31+G(d).dat b/data/abs/ethylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..fc5d4874 --- /dev/null +++ b/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..709242f0 --- /dev/null +++ b/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..231c6b18 --- /dev/null +++ b/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..167a9d31 --- /dev/null +++ b/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9a6eb42 --- /dev/null +++ b/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2eac5d1f --- /dev/null +++ b/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3cff8dae --- /dev/null +++ b/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..184f094a --- /dev/null +++ b/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a348ae5f --- /dev/null +++ b/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/data/abs/ethylene_FCI_6-31+G(d)_double.dat b/data/abs/ethylene_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..1a82ee07 --- /dev/null +++ b/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVDZ.dat b/data/abs/ethylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..69523220 --- /dev/null +++ b/data/abs/ethylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat b/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..950d1515 --- /dev/null +++ b/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVTZ.dat b/data/abs/ethylene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86569e3e --- /dev/null +++ b/data/abs/ethylene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false diff --git a/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat b/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..09aa1147 --- /dev/null +++ b/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..067ac2a1 --- /dev/null +++ b/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9ad2ad9e --- /dev/null +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..646a5005 --- /dev/null +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..81d34a72 --- /dev/null +++ b/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ca92804a --- /dev/null +++ b/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..fe94b8da --- /dev/null +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..2bb2f542 --- /dev/null +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false diff --git a/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..77006698 --- /dev/null +++ b/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..7f0cefbf --- /dev/null +++ b/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..97aa2afe --- /dev/null +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..34651b2a --- /dev/null +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5a08da8e --- /dev/null +++ b/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d6179330 --- /dev/null +++ b/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..189bb6b4 --- /dev/null +++ b/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.32 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04110d65 --- /dev/null +++ b/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.48 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.41 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.12 _ _ false diff --git a/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6da612c --- /dev/null +++ b/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.00 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false diff --git a/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bb9a98f --- /dev/null +++ b/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false diff --git a/data/abs/ethylene_TBE(Full)_CBS.dat b/data/abs/ethylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..686b8c57 --- /dev/null +++ b/data/abs/ethylene_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false diff --git a/data/abs/ethylene_TBE_CBS_double.dat b/data/abs/ethylene_TBE_CBS_double.dat new file mode 100644 index 00000000..855aa3c6 --- /dev/null +++ b/data/abs/ethylene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 12.56 61 _ false diff --git a/data/abs/ethylene_TBE_aug-cc-pVTZ.dat b/data/abs/ethylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02b23d55 --- /dev/null +++ b/data/abs/ethylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ca1249e5 --- /dev/null +++ b/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..032d457e --- /dev/null +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..eb1f5f2b --- /dev/null +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..349d99aa --- /dev/null +++ b/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/data/abs/ethylene_exp.dat b/data/abs/ethylene_exp.dat new file mode 100644 index 00000000..5e5bc0ee --- /dev/null +++ b/data/abs/ethylene_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false diff --git a/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8aca476 --- /dev/null +++ b/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.71 _ _ false + 1 2 B_2 1 2 A_1 _ 2.79 _ _ false diff --git a/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38013746 --- /dev/null +++ b/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.73 _ _ false + 1 2 B_2 1 2 A_1 _ 2.83 _ _ false diff --git a/data/abs/f2bo_TBE_aug-cc-pVTZ.dat b/data/abs/f2bo_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dca9c760 --- /dev/null +++ b/data/abs/f2bo_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.73 _ _ false + 1 2 B_2 1 2 A_1 _ 2.80 _ _ false diff --git a/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5210efc0 --- /dev/null +++ b/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.71 _ _ false + 1 2 B_2 1 2 A_1 _ 2.79 _ _ false diff --git a/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51dc8c98 --- /dev/null +++ b/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.74 _ _ false + 1 2 B_2 1 2 A_1 _ 2.84 _ _ false diff --git a/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77f2e011 --- /dev/null +++ b/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.48 _ _ false + 1 2 B_2 1 2 A_1 _ 2.93 _ _ false diff --git a/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bceca223 --- /dev/null +++ b/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.49 _ _ false + 1 2 B_2 1 2 A_1 _ 3.01 _ _ false diff --git a/data/abs/f2bs_TBE_aug-cc-pVTZ.dat b/data/abs/f2bs_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aad6b179 --- /dev/null +++ b/data/abs/f2bs_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.51 _ _ false + 1 2 B_2 1 2 A_1 _ 2.99 _ _ false diff --git a/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4322cb2 --- /dev/null +++ b/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.48 _ _ false + 1 2 B_2 1 2 A_1 _ 2.94 _ _ false diff --git a/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..128927f2 --- /dev/null +++ b/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 0.51 _ _ false + 1 2 B_2 1 2 A_1 _ 3.03 _ _ false diff --git a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..71923307 --- /dev/null +++ b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0baaf457 --- /dev/null +++ b/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5724b6fe --- /dev/null +++ b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false diff --git a/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..dce40266 --- /dev/null +++ b/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false diff --git a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8973b88e --- /dev/null +++ b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false diff --git a/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1d87da9c --- /dev/null +++ b/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..f372faeb --- /dev/null +++ b/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6da63c77 --- /dev/null +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a2ffa31b --- /dev/null +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0b73167d --- /dev/null +++ b/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac23749e --- /dev/null +++ b/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..15b33705 --- /dev/null +++ b/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..e64414cf --- /dev/null +++ b/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0f2cdd42 --- /dev/null +++ b/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..5b552541 --- /dev/null +++ b/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c4ddb422 --- /dev/null +++ b/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3_6-31+G(d).dat b/data/abs/formaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..11d8b59e --- /dev/null +++ b/data/abs/formaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.54 _ _ false diff --git a/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..bfc31348 --- /dev/null +++ b/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..45222145 --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..48bdd3af --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..12ee0bcd --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..3d2ba45c --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70971ded --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9583bb4a --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5571a2e0 --- /dev/null +++ b/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false diff --git a/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat b/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..eeec88ee --- /dev/null +++ b/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4d1eef6 --- /dev/null +++ b/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c659d8e --- /dev/null +++ b/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..20d9ffb8 --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..39711cec --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.53 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..59ccf36c --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7417ffa7 --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e075f9b3 --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false diff --git a/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2744986f --- /dev/null +++ b/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/data/abs/formaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..2543150d --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..8a2bc45c --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8aa4d99d --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..7a1cee25 --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..20adec6e --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08aaca91 --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.40 _ _ false diff --git a/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4f310d84 --- /dev/null +++ b/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false diff --git a/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7352f73 --- /dev/null +++ b/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.43 _ _ false diff --git a/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..953e036b --- /dev/null +++ b/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.57 _ _ false diff --git a/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6a329b2 --- /dev/null +++ b/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd98e7b4 --- /dev/null +++ b/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.22 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.40 _ _ false diff --git a/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat b/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..046dda2d --- /dev/null +++ b/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat b/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2954dd71 --- /dev/null +++ b/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..56076b8e --- /dev/null +++ b/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af3c26e6 --- /dev/null +++ b/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0df8a2b5 --- /dev/null +++ b/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..a5d0424e --- /dev/null +++ b/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..91935e56 --- /dev/null +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..4531c699 --- /dev/null +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b20905c3 --- /dev/null +++ b/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..094db404 --- /dev/null +++ b/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..230c9767 --- /dev/null +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..946e3d4e --- /dev/null +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false diff --git a/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..497570a8 --- /dev/null +++ b/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..7054d354 --- /dev/null +++ b/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9403a655 --- /dev/null +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a0bdca2c --- /dev/null +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false diff --git a/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..6cf388b6 --- /dev/null +++ b/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false diff --git a/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3300f8f4 --- /dev/null +++ b/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.77 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.69 _ _ false diff --git a/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15fb032a --- /dev/null +++ b/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.11 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.73 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.49 _ _ false diff --git a/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af76b52c --- /dev/null +++ b/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.62 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.97 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.66 _ _ false diff --git a/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..98dfe9e1 --- /dev/null +++ b/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 9.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 8.78 _ _ false diff --git a/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8da9cc67 --- /dev/null +++ b/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false diff --git a/data/abs/formaldehyde_TBE(Full)_CBS.dat b/data/abs/formaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..337d6fd2 --- /dev/null +++ b/data/abs/formaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.21 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.14 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false diff --git a/data/abs/formaldehyde_TBE_CBS_double.dat b/data/abs/formaldehyde_TBE_CBS_double.dat new file mode 100644 index 00000000..c06523ca --- /dev/null +++ b/data/abs/formaldehyde_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 double 10.34 34 _ false diff --git a/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da7b0f9c --- /dev/null +++ b/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..76832d15 --- /dev/null +++ b/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0e1dcb4c --- /dev/null +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ccb72662 --- /dev/null +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..73b87c6a --- /dev/null +++ b/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/data/abs/formaldehyde_exp.dat b/data/abs/formaldehyde_exp.dat new file mode 100644 index 00000000..c0ae2765 --- /dev/null +++ b/data/abs/formaldehyde_exp.dat @@ -0,0 +1,20 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.96 _ _ false diff --git a/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba731976 --- /dev/null +++ b/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..95f93168 --- /dev/null +++ b/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1aa4d10a --- /dev/null +++ b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.73 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.47 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a29715b9 --- /dev/null +++ b/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..588ead63 --- /dev/null +++ b/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4ce1533a --- /dev/null +++ b/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/data/abs/formamide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..086a5b8c --- /dev/null +++ b/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat b/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..549ad49c --- /dev/null +++ b/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2a92fd44 --- /dev/null +++ b/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_CC3_6-31+G(d).dat b/data/abs/formamide_CC3_6-31+G(d).dat new file mode 100644 index 00000000..02c329c1 --- /dev/null +++ b/data/abs/formamide_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/data/abs/formamide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2d9696b0 --- /dev/null +++ b/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVQZ.dat b/data/abs/formamide_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f36422c5 --- /dev/null +++ b/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/data/abs/formamide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1d22c6d --- /dev/null +++ b/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6a2ae6a9 --- /dev/null +++ b/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..519f18db --- /dev/null +++ b/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b0bc405 --- /dev/null +++ b/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/data/abs/formamide_CCSDT_6-31+G(d).dat b/data/abs/formamide_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..80daf738 --- /dev/null +++ b/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false diff --git a/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..831c4f93 --- /dev/null +++ b/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..452802dc --- /dev/null +++ b/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/data/abs/formamide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52eb090b --- /dev/null +++ b/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c0febf9 --- /dev/null +++ b/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..021b1892 --- /dev/null +++ b/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6eb1100 --- /dev/null +++ b/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false diff --git a/data/abs/formamide_FCI_aug-cc-pVDZ.dat b/data/abs/formamide_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4ff23911 --- /dev/null +++ b/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_FCI_aug-cc-pVTZ.dat b/data/abs/formamide_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a2eff87 --- /dev/null +++ b/data/abs/formamide_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3533c9c1 --- /dev/null +++ b/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false diff --git a/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a875a63 --- /dev/null +++ b/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42d9c927 --- /dev/null +++ b/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c98491a5 --- /dev/null +++ b/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c094812a --- /dev/null +++ b/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/formamide_TBE(Full)_CBS.dat b/data/abs/formamide_TBE(Full)_CBS.dat new file mode 100644 index 00000000..65fb616e --- /dev/null +++ b/data/abs/formamide_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/data/abs/formamide_TBE_aug-cc-pVTZ.dat b/data/abs/formamide_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f81c3f6 --- /dev/null +++ b/data/abs/formamide_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/data/abs/formamide_exp.dat b/data/abs/formamide_exp.dat new file mode 100644 index 00000000..4f3aa96c --- /dev/null +++ b/data/abs/formamide_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6f587df --- /dev/null +++ b/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b812c69 --- /dev/null +++ b/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9cc77207 --- /dev/null +++ b/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a22477c --- /dev/null +++ b/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..ae0a0462 --- /dev/null +++ b/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false diff --git a/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3370a150 --- /dev/null +++ b/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/formylfluoride_CC3_6-31+G(d).dat b/data/abs/formylfluoride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..405e738f --- /dev/null +++ b/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false diff --git a/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat b/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..e2110afb --- /dev/null +++ b/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a0abaf71 --- /dev/null +++ b/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false diff --git a/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat b/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..028b61e8 --- /dev/null +++ b/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c4450ea --- /dev/null +++ b/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ 0.001 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5a262777 --- /dev/null +++ b/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false diff --git a/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..54a59d35 --- /dev/null +++ b/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false diff --git a/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..4df0aba7 --- /dev/null +++ b/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false diff --git a/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/data/abs/formylfluoride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..0343bd4f --- /dev/null +++ b/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c413c18 --- /dev/null +++ b/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af09e25c --- /dev/null +++ b/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..def65c63 --- /dev/null +++ b/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b976b859 --- /dev/null +++ b/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dae9fee2 --- /dev/null +++ b/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..252a67b9 --- /dev/null +++ b/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false diff --git a/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..630a9107 --- /dev/null +++ b/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false diff --git a/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b65f0ad --- /dev/null +++ b/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false diff --git a/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a1598b7 --- /dev/null +++ b/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..523585ae --- /dev/null +++ b/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb95194b --- /dev/null +++ b/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7716921c --- /dev/null +++ b/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f13eb356 --- /dev/null +++ b/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83dacc30 --- /dev/null +++ b/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2af8638d --- /dev/null +++ b/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/formylfluoride_TBE(Full)_CBS.dat b/data/abs/formylfluoride_TBE(Full)_CBS.dat new file mode 100644 index 00000000..52df7387 --- /dev/null +++ b/data/abs/formylfluoride_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat b/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3fec94b4 --- /dev/null +++ b/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.96 91.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.73 97.9 _ false diff --git a/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6bf51254 --- /dev/null +++ b/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false diff --git a/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3ae8d709 --- /dev/null +++ b/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false diff --git a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..216117bd --- /dev/null +++ b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false diff --git a/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..216117bd --- /dev/null +++ b/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false diff --git a/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2cdbf78a --- /dev/null +++ b/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false diff --git a/data/abs/furan_CC2_aug-cc-pVTZ.dat b/data/abs/furan_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3019209a --- /dev/null +++ b/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false diff --git a/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat b/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b426a2d0 --- /dev/null +++ b/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false diff --git a/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..19aa508e --- /dev/null +++ b/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.63 _ _ false diff --git a/data/abs/furan_CC3_6-31+G(d).dat b/data/abs/furan_CC3_6-31+G(d).dat new file mode 100644 index 00000000..aeda9729 --- /dev/null +++ b/data/abs/furan_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/data/abs/furan_CC3_aug-cc-pVDZ.dat b/data/abs/furan_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b20045ab --- /dev/null +++ b/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/data/abs/furan_CC3_aug-cc-pVQZ.dat b/data/abs/furan_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b0f76d2e --- /dev/null +++ b/data/abs/furan_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false diff --git a/data/abs/furan_CC3_aug-cc-pVTZ.dat b/data/abs/furan_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a20e03a8 --- /dev/null +++ b/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat b/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3cb11bdc --- /dev/null +++ b/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0434cf4 --- /dev/null +++ b/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Furan +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3c611b9 --- /dev/null +++ b/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/furan_CCSDT_6-31+G(d).dat b/data/abs/furan_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..dafcc158 --- /dev/null +++ b/data/abs/furan_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.71 _ _ false diff --git a/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/data/abs/furan_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..06c6ac02 --- /dev/null +++ b/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/data/abs/furan_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c1b5055 --- /dev/null +++ b/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/data/abs/furan_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f6f6b22 --- /dev/null +++ b/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false diff --git a/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d77a4016 --- /dev/null +++ b/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false diff --git a/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26e56ec1 --- /dev/null +++ b/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false diff --git a/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f966a650 --- /dev/null +++ b/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false diff --git a/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d6276804 --- /dev/null +++ b/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false diff --git a/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f67ee28 --- /dev/null +++ b/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false diff --git a/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c960ef2 --- /dev/null +++ b/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false diff --git a/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9c65e4c --- /dev/null +++ b/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..96569637 --- /dev/null +++ b/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Furan +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false diff --git a/data/abs/furan_TBE(Full)_CBS.dat b/data/abs/furan_TBE(Full)_CBS.dat new file mode 100644 index 00000000..1b71a4fd --- /dev/null +++ b/data/abs/furan_TBE(Full)_CBS.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.05 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 97.9 _ false diff --git a/data/abs/furan_TBE_aug-cc-pVTZ.dat b/data/abs/furan_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fddc5b7a --- /dev/null +++ b/data/abs/furan_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 97.9 _ false diff --git a/data/abs/furan_exp.dat b/data/abs/furan_exp.dat new file mode 100644 index 00000000..f0698b2f --- /dev/null +++ b/data/abs/furan_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false diff --git a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72f36e02 --- /dev/null +++ b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3e91462b --- /dev/null +++ b/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..812df1a3 --- /dev/null +++ b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..812df1a3 --- /dev/null +++ b/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b06c4ee5 --- /dev/null +++ b/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false diff --git a/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..17434ab5 --- /dev/null +++ b/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..7ddb0c77 --- /dev/null +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..0045a43a --- /dev/null +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false diff --git a/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..afb6b1a5 --- /dev/null +++ b/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false diff --git a/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc90f16f --- /dev/null +++ b/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..54d9245e --- /dev/null +++ b/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c5c76306 --- /dev/null +++ b/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.73 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/glyoxal_CC3_6-31+G(d).dat b/data/abs/glyoxal_CC3_6-31+G(d).dat new file mode 100644 index 00000000..e0d6c850 --- /dev/null +++ b/data/abs/glyoxal_CC3_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/data/abs/glyoxal_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..205b21fa --- /dev/null +++ b/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat b/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..bd367116 --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.74 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..10faeabe --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cbc6fbe8 --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4cd7bb67 --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..78f34396 --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9001515f --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..518bdfc1 --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2017127c --- /dev/null +++ b/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat b/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..0930275b --- /dev/null +++ b/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41f4e842 --- /dev/null +++ b/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Glyoxal +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false diff --git a/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0da7b984 --- /dev/null +++ b/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..6f930d3f --- /dev/null +++ b/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false diff --git a/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/data/abs/glyoxal_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..8df248e2 --- /dev/null +++ b/data/abs/glyoxal_CCSDT_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..07ce657f --- /dev/null +++ b/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..188d0493 --- /dev/null +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..93b7382e --- /dev/null +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97e3b467 --- /dev/null +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..17c9b132 --- /dev/null +++ b/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false diff --git a/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..825e052d --- /dev/null +++ b/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false diff --git a/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9bff2d3c --- /dev/null +++ b/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d97703d --- /dev/null +++ b/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false diff --git a/data/abs/glyoxal_FCI_6-31+G(d).dat b/data/abs/glyoxal_FCI_6-31+G(d).dat new file mode 100644 index 00000000..5534f62a --- /dev/null +++ b/data/abs/glyoxal_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/glyoxal_FCI_6-31+G(d)_double.dat b/data/abs/glyoxal_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..56752684 --- /dev/null +++ b/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5c0d99e1 --- /dev/null +++ b/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70841654 --- /dev/null +++ b/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..0ddb370f --- /dev/null +++ b/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1069b111 --- /dev/null +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ac95107b --- /dev/null +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..20588e41 --- /dev/null +++ b/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..82d8700f --- /dev/null +++ b/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cd477f08 --- /dev/null +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..6053c659 --- /dev/null +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e251ae40 --- /dev/null +++ b/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab1272b7 --- /dev/null +++ b/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ca8b3d1 --- /dev/null +++ b/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.51 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79283618 --- /dev/null +++ b/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32981f26 --- /dev/null +++ b/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dd0bbe0 --- /dev/null +++ b/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Glyoxal +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/data/abs/glyoxal_TBE(Full)_CBS.dat b/data/abs/glyoxal_TBE(Full)_CBS.dat new file mode 100644 index 00000000..52ccc070 --- /dev/null +++ b/data/abs/glyoxal_TBE(Full)_CBS.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false diff --git a/data/abs/glyoxal_TBE_CBS_double.dat b/data/abs/glyoxal_TBE_CBS_double.dat new file mode 100644 index 00000000..1fedb17d --- /dev/null +++ b/data/abs/glyoxal_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 5.54 1 _ false diff --git a/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56175993 --- /dev/null +++ b/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/data/abs/glyoxal_exp.dat b/data/abs/glyoxal_exp.dat new file mode 100644 index 00000000..6912c6bd --- /dev/null +++ b/data/abs/glyoxal_exp.dat @@ -0,0 +1,17 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true diff --git a/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a37b763e --- /dev/null +++ b/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 2.17 _ _ false + 1 2 B_2 1 2 A_1 _ 3.52 _ _ false diff --git a/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc301b85 --- /dev/null +++ b/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 2.13 _ _ false + 1 2 B_2 1 2 A_1 _ 3.51 _ _ false diff --git a/data/abs/h2bo_TBE_aug-cc-pVTZ.dat b/data/abs/h2bo_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b8fa966 --- /dev/null +++ b/data/abs/h2bo_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 2.15 _ _ false + 1 2 B_2 1 2 A_1 _ 3.49 _ _ false diff --git a/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..669cdb36 --- /dev/null +++ b/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 2.17 _ _ false + 1 2 B_2 1 2 A_1 _ 3.52 _ _ false diff --git a/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7966004d --- /dev/null +++ b/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_2 1 2 B_1 _ 2.14 _ _ false + 1 2 B_2 1 2 A_1 _ 3.53 _ _ false diff --git a/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef920c30 --- /dev/null +++ b/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.23 _ _ false diff --git a/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..11564cea --- /dev/null +++ b/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.27 _ _ false diff --git a/data/abs/h2po_TBE_aug-cc-pVTZ.dat b/data/abs/h2po_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4ac9f14 --- /dev/null +++ b/data/abs/h2po_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.80 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.21 _ _ false diff --git a/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e23fdd01 --- /dev/null +++ b/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.21 _ _ false diff --git a/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e202f557 --- /dev/null +++ b/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.26 _ _ false diff --git a/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d75111f4 --- /dev/null +++ b/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.15 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.75 _ _ false diff --git a/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..68277b8a --- /dev/null +++ b/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.14 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.77 _ _ false diff --git a/data/abs/h2ps_TBE_aug-cc-pVTZ.dat b/data/abs/h2ps_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a23a9e8 --- /dev/null +++ b/data/abs/h2ps_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.72 _ _ false diff --git a/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8dee7859 --- /dev/null +++ b/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.75 _ _ false diff --git a/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65e351b0 --- /dev/null +++ b/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.18 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.79 _ _ false diff --git a/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..315a33aa --- /dev/null +++ b/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6fd485b --- /dev/null +++ b/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4968f90e --- /dev/null +++ b/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/data/abs/hccl_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bad6b9ca --- /dev/null +++ b/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.91 _ _ false diff --git a/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..0b2e91da --- /dev/null +++ b/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.94 _ _ false diff --git a/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..26b5a7ae --- /dev/null +++ b/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1323dd57 --- /dev/null +++ b/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/hccl_CC3_6-31+G(d).dat b/data/abs/hccl_CC3_6-31+G(d).dat new file mode 100644 index 00000000..9afd873e --- /dev/null +++ b/data/abs/hccl_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/data/abs/hccl_CC3_aug-cc-pV5Z.dat b/data/abs/hccl_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..4e9e68c5 --- /dev/null +++ b/data/abs/hccl_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/data/abs/hccl_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ff3589ca --- /dev/null +++ b/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/data/abs/hccl_CC3_aug-cc-pVQZ.dat b/data/abs/hccl_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2fe049c6 --- /dev/null +++ b/data/abs/hccl_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/data/abs/hccl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b54f211 --- /dev/null +++ b/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ 0.003 false diff --git a/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7a300b5 --- /dev/null +++ b/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..94ca64d2 --- /dev/null +++ b/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/data/abs/hccl_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..f7fd56cc --- /dev/null +++ b/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/data/abs/hccl_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..1576cf0b --- /dev/null +++ b/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1208dd36 --- /dev/null +++ b/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/data/abs/hccl_CCSDT_6-31+G(d).dat b/data/abs/hccl_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..f9882288 --- /dev/null +++ b/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.04 _ _ false diff --git a/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a5b059f9 --- /dev/null +++ b/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32201226 --- /dev/null +++ b/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/data/abs/hccl_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4e23593 --- /dev/null +++ b/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.99 _ _ false diff --git a/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..320a35b6 --- /dev/null +++ b/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f8cf477 --- /dev/null +++ b/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.65 _ _ false diff --git a/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/data/abs/hccl_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..99c6ffbf --- /dev/null +++ b/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.04 _ _ false diff --git a/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/data/abs/hccl_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f6cb6ca --- /dev/null +++ b/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b1b1b2f --- /dev/null +++ b/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf44c123 --- /dev/null +++ b/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1da031f --- /dev/null +++ b/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.88 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b11df94 --- /dev/null +++ b/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e8af554 --- /dev/null +++ b/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.88 _ _ false diff --git a/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f3d6c1a --- /dev/null +++ b/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74c66156 --- /dev/null +++ b/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.06 _ _ false diff --git a/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3130dc99 --- /dev/null +++ b/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.06 _ _ false diff --git a/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..361f1637 --- /dev/null +++ b/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.80 _ _ false diff --git a/data/abs/hccl_TBE(Full)_CBS.dat b/data/abs/hccl_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e1b66da4 --- /dev/null +++ b/data/abs/hccl_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/abs/hccl_TBE_aug-cc-pVTZ.dat b/data/abs/hccl_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2bac77c --- /dev/null +++ b/data/abs/hccl_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 94.5 _ false diff --git a/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d275f273 --- /dev/null +++ b/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.34 _ _ false diff --git a/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5857e2b2 --- /dev/null +++ b/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.32 _ _ false diff --git a/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ab85fcd --- /dev/null +++ b/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.30 _ _ false diff --git a/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/data/abs/hcf_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..55e83203 --- /dev/null +++ b/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..9bb3bd37 --- /dev/null +++ b/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ab3d001e --- /dev/null +++ b/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hcf_CC3_6-31+G(d).dat b/data/abs/hcf_CC3_6-31+G(d).dat new file mode 100644 index 00000000..7f785a19 --- /dev/null +++ b/data/abs/hcf_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_CC3_aug-cc-pV5Z.dat b/data/abs/hcf_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..75f90e5e --- /dev/null +++ b/data/abs/hcf_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/data/abs/hcf_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..77c62cd9 --- /dev/null +++ b/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_CC3_aug-cc-pVQZ.dat b/data/abs/hcf_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a19b7ea8 --- /dev/null +++ b/data/abs/hcf_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/data/abs/hcf_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..853ede1e --- /dev/null +++ b/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ 0.006 false diff --git a/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6ff58aad --- /dev/null +++ b/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ee6e59eb --- /dev/null +++ b/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/data/abs/hcf_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..839426c8 --- /dev/null +++ b/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/data/abs/hcf_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..faa11824 --- /dev/null +++ b/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1305ec92 --- /dev/null +++ b/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_CCSDT_6-31+G(d).dat b/data/abs/hcf_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..2c1f16da --- /dev/null +++ b/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false diff --git a/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8dea53b6 --- /dev/null +++ b/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5077de8a --- /dev/null +++ b/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/data/abs/hcf_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f650b37d --- /dev/null +++ b/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f76690e6 --- /dev/null +++ b/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e431b57 --- /dev/null +++ b/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.19 _ _ false diff --git a/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/data/abs/hcf_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b8ce8c34 --- /dev/null +++ b/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/data/abs/hcf_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88934964 --- /dev/null +++ b/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7be18c47 --- /dev/null +++ b/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8e2dbc7 --- /dev/null +++ b/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8ee7dd2 --- /dev/null +++ b/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.38 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c11b178 --- /dev/null +++ b/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bdae8029 --- /dev/null +++ b/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.38 _ _ false diff --git a/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c1a8c43 --- /dev/null +++ b/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c74c1f22 --- /dev/null +++ b/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..adb92c3d --- /dev/null +++ b/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d956beb8 --- /dev/null +++ b/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.32 _ _ false diff --git a/data/abs/hcf_TBE(Full)_CBS.dat b/data/abs/hcf_TBE(Full)_CBS.dat new file mode 100644 index 00000000..d3ceffca --- /dev/null +++ b/data/abs/hcf_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hcf_TBE_aug-cc-pVTZ.dat b/data/abs/hcf_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..029ce620 --- /dev/null +++ b/data/abs/hcf_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 95.4 _ false diff --git a/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9fdc3974 --- /dev/null +++ b/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.11 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.44 _ _ false diff --git a/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5dfdd8a5 --- /dev/null +++ b/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.13 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.53 _ _ false diff --git a/data/abs/hco_TBE_aug-cc-pVTZ.dat b/data/abs/hco_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3015f78d --- /dev/null +++ b/data/abs/hco_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.09 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.45 _ _ false diff --git a/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/data/abs/hco_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9eacfe10 --- /dev/null +++ b/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.10 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.44 _ _ false diff --git a/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..425dcea0 --- /dev/null +++ b/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.14 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.54 _ _ false diff --git a/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7220b188 --- /dev/null +++ b/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.69 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1df6c45d --- /dev/null +++ b/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38133c83 --- /dev/null +++ b/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/data/abs/hcp_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1dbf54d --- /dev/null +++ b/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..8d7e2041 --- /dev/null +++ b/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f9f2ad21 --- /dev/null +++ b/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fc565d5d --- /dev/null +++ b/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/data/abs/hcp_CC3_6-31+G(d).dat b/data/abs/hcp_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ed7430e3 --- /dev/null +++ b/data/abs/hcp_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/data/abs/hcp_CC3_aug-cc-pV5Z.dat b/data/abs/hcp_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..7d5875fc --- /dev/null +++ b/data/abs/hcp_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/data/abs/hcp_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e33bc374 --- /dev/null +++ b/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/data/abs/hcp_CC3_aug-cc-pVQZ.dat b/data/abs/hcp_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e8cedf45 --- /dev/null +++ b/data/abs/hcp_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/data/abs/hcp_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d181779 --- /dev/null +++ b/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..282cb12c --- /dev/null +++ b/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false diff --git a/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5cb2294a --- /dev/null +++ b/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/data/abs/hcp_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..0b8b7cfa --- /dev/null +++ b/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/data/abs/hcp_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..fca42ca2 --- /dev/null +++ b/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..58239ffa --- /dev/null +++ b/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5db8de82 --- /dev/null +++ b/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/data/abs/hcp_CCSDT_6-31+G(d).dat b/data/abs/hcp_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..509eac75 --- /dev/null +++ b/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dad74b0e --- /dev/null +++ b/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..586919b6 --- /dev/null +++ b/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/data/abs/hcp_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a8e6e5a --- /dev/null +++ b/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c718b501 --- /dev/null +++ b/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..748ba371 --- /dev/null +++ b/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false diff --git a/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/data/abs/hcp_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a7eeed01 --- /dev/null +++ b/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/data/abs/hcp_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dbc95c12 --- /dev/null +++ b/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e75eab89 --- /dev/null +++ b/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aea8f394 --- /dev/null +++ b/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b738e95e --- /dev/null +++ b/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..992349d9 --- /dev/null +++ b/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92e85485 --- /dev/null +++ b/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7c150f12 --- /dev/null +++ b/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..717448c7 --- /dev/null +++ b/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..344dd727 --- /dev/null +++ b/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b683662 --- /dev/null +++ b/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/hcp_TBE(Full)_CBS.dat b/data/abs/hcp_TBE(Full)_CBS.dat new file mode 100644 index 00000000..ec2dc099 --- /dev/null +++ b/data/abs/hcp_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/data/abs/hcp_TBE_aug-cc-pVTZ.dat b/data/abs/hcp_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b5723edb --- /dev/null +++ b/data/abs/hcp_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 94.9 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 98.9 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.8 _ false diff --git a/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c8940d37 --- /dev/null +++ b/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..359a16cf --- /dev/null +++ b/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..75c98452 --- /dev/null +++ b/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.55 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..3d12c3c4 --- /dev/null +++ b/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..0aa07922 --- /dev/null +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b457caf9 --- /dev/null +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0a941de3 --- /dev/null +++ b/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29cde2c9 --- /dev/null +++ b/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/data/abs/hexatriene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3070406c --- /dev/null +++ b/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bc187d6c --- /dev/null +++ b/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2e1c950 --- /dev/null +++ b/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.78 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed9086c3 --- /dev/null +++ b/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false diff --git a/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0cd29572 --- /dev/null +++ b/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..04b43344 --- /dev/null +++ b/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a003b09 --- /dev/null +++ b/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.85 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd191bf5 --- /dev/null +++ b/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19f3c65a --- /dev/null +++ b/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..f5b9b87f --- /dev/null +++ b/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..727c9fe7 --- /dev/null +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b6d53808 --- /dev/null +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c020ff47 --- /dev/null +++ b/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..8b38ec6b --- /dev/null +++ b/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..30707d82 --- /dev/null +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..da923e51 --- /dev/null +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..5873e25a --- /dev/null +++ b/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3e5eca4 --- /dev/null +++ b/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2dc11390 --- /dev/null +++ b/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7834580f --- /dev/null +++ b/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..646b15fa --- /dev/null +++ b/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.98 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0488a75b --- /dev/null +++ b/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.90 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/data/abs/hexatriene_TBE_CBS_double.dat b/data/abs/hexatriene_TBE_CBS_double.dat new file mode 100644 index 00000000..a0ecaf8e --- /dev/null +++ b/data/abs/hexatriene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,CBS +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 5.75 67 _ false diff --git a/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat b/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26c274bc --- /dev/null +++ b/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CCSD(T),aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2cc75fd --- /dev/null +++ b/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0726ad97 --- /dev/null +++ b/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/data/abs/hoc_TBE_aug-cc-pVTZ.dat b/data/abs/hoc_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bae7324 --- /dev/null +++ b/data/abs/hoc_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.92 _ _ false diff --git a/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..184d00ab --- /dev/null +++ b/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..564e1937 --- /dev/null +++ b/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.95 _ _ false diff --git a/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ff3d664 --- /dev/null +++ b/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f55f1a4 --- /dev/null +++ b/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f7697af --- /dev/null +++ b/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/data/abs/hpo_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ade038f --- /dev/null +++ b/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false diff --git a/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..f7845540 --- /dev/null +++ b/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..73da2b12 --- /dev/null +++ b/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8e7a5195 --- /dev/null +++ b/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CC3_6-31+G(d).dat b/data/abs/hpo_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ba6fbf6b --- /dev/null +++ b/data/abs/hpo_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hpo_CC3_aug-cc-pV5Z.dat b/data/abs/hpo_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..615fa92d --- /dev/null +++ b/data/abs/hpo_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/data/abs/hpo_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fcdc14ea --- /dev/null +++ b/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CC3_aug-cc-pVQZ.dat b/data/abs/hpo_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7320fbdb --- /dev/null +++ b/data/abs/hpo_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/data/abs/hpo_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d02e1a5a --- /dev/null +++ b/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ 0.003 false diff --git a/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a105e18f --- /dev/null +++ b/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2256a3f1 --- /dev/null +++ b/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/data/abs/hpo_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..907726d9 --- /dev/null +++ b/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/data/abs/hpo_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..2bbd5ea6 --- /dev/null +++ b/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d083d59f --- /dev/null +++ b/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/data/abs/hpo_CCSDT_6-31+G(d).dat b/data/abs/hpo_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..3e9d3d2a --- /dev/null +++ b/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3bde4f7a --- /dev/null +++ b/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29f9e3be --- /dev/null +++ b/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/data/abs/hpo_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..01417fc3 --- /dev/null +++ b/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87fd02e9 --- /dev/null +++ b/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c86a564 --- /dev/null +++ b/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/data/abs/hpo_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9ea8111a --- /dev/null +++ b/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/data/abs/hpo_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37d8f928 --- /dev/null +++ b/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44dfa7f1 --- /dev/null +++ b/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.62 _ _ false diff --git a/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecc7bb58 --- /dev/null +++ b/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.62 _ _ false diff --git a/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e71c286b --- /dev/null +++ b/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false diff --git a/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04cf9888 --- /dev/null +++ b/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e2e679b --- /dev/null +++ b/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false diff --git a/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e1e04da --- /dev/null +++ b/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6787fe0b --- /dev/null +++ b/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false diff --git a/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef66c73c --- /dev/null +++ b/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false diff --git a/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5c151e6 --- /dev/null +++ b/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/data/abs/hpo_TBE(Full)_CBS.dat b/data/abs/hpo_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e69a0824 --- /dev/null +++ b/data/abs/hpo_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/hpo_TBE_aug-cc-pVTZ.dat b/data/abs/hpo_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..58a9926d --- /dev/null +++ b/data/abs/hpo_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 90.9 _ false diff --git a/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5a8ce26 --- /dev/null +++ b/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false diff --git a/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b84493a --- /dev/null +++ b/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.51 _ _ false diff --git a/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0146a3b6 --- /dev/null +++ b/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ false diff --git a/data/abs/hps_CC2_aug-cc-pVTZ.dat b/data/abs/hps_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5c5bf22 --- /dev/null +++ b/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..1845e253 --- /dev/null +++ b/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5ba9830c --- /dev/null +++ b/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..098186f8 --- /dev/null +++ b/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CC3_6-31+G(d).dat b/data/abs/hps_CC3_6-31+G(d).dat new file mode 100644 index 00000000..45134437 --- /dev/null +++ b/data/abs/hps_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.57 _ _ false diff --git a/data/abs/hps_CC3_aug-cc-pV5Z.dat b/data/abs/hps_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..8fe82f30 --- /dev/null +++ b/data/abs/hps_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false diff --git a/data/abs/hps_CC3_aug-cc-pVDZ.dat b/data/abs/hps_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8e9acaa1 --- /dev/null +++ b/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_CC3_aug-cc-pVQZ.dat b/data/abs/hps_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..dde5cfa8 --- /dev/null +++ b/data/abs/hps_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_CC3_aug-cc-pVTZ.dat b/data/abs/hps_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10d8c807 --- /dev/null +++ b/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ 0.001 false diff --git a/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6483e30d --- /dev/null +++ b/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7b77c77 --- /dev/null +++ b/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_CCSDTQP_6-31+G(d).dat b/data/abs/hps_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..7c756685 --- /dev/null +++ b/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/data/abs/hps_CCSDTQ_6-31+G(d).dat b/data/abs/hps_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..29298ef8 --- /dev/null +++ b/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b9b25898 --- /dev/null +++ b/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CCSDT_6-31+G(d).dat b/data/abs/hps_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..6254181a --- /dev/null +++ b/data/abs/hps_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/data/abs/hps_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..99ad47b8 --- /dev/null +++ b/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/data/abs/hps_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2577f2ab --- /dev/null +++ b/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.58 _ _ false diff --git a/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/data/abs/hps_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..978ce038 --- /dev/null +++ b/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5e006cd --- /dev/null +++ b/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fcf42031 --- /dev/null +++ b/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ false diff --git a/data/abs/hps_FCI_aug-cc-pVDZ.dat b/data/abs/hps_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d4f66fe5 --- /dev/null +++ b/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_FCI_aug-cc-pVTZ.dat b/data/abs/hps_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a428c941 --- /dev/null +++ b/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84de393f --- /dev/null +++ b/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ca6e77e --- /dev/null +++ b/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba4a031d --- /dev/null +++ b/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..35aed31f --- /dev/null +++ b/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d6ab9db --- /dev/null +++ b/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7cb4066 --- /dev/null +++ b/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23f9ad63 --- /dev/null +++ b/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..89f46238 --- /dev/null +++ b/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8c13b6d0 --- /dev/null +++ b/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/data/abs/hps_TBE(Full)_CBS.dat b/data/abs/hps_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a3a78786 --- /dev/null +++ b/data/abs/hps_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false diff --git a/data/abs/hps_TBE_aug-cc-pVTZ.dat b/data/abs/hps_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbd2e030 --- /dev/null +++ b/data/abs/hps_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 90.3 _ false diff --git a/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8401dfa --- /dev/null +++ b/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.11 _ _ false diff --git a/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab4f48c7 --- /dev/null +++ b/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.00 _ _ false diff --git a/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5edafa45 --- /dev/null +++ b/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.88 _ _ false diff --git a/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/data/abs/hsif_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ed2b35e --- /dev/null +++ b/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.14 _ _ false diff --git a/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..f0ac043f --- /dev/null +++ b/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..61b347dc --- /dev/null +++ b/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3c0ed1ba --- /dev/null +++ b/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/data/abs/hsif_CC3_6-31+G(d).dat b/data/abs/hsif_CC3_6-31+G(d).dat new file mode 100644 index 00000000..850cb30c --- /dev/null +++ b/data/abs/hsif_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.09 _ _ false diff --git a/data/abs/hsif_CC3_aug-cc-pV5Z.dat b/data/abs/hsif_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..493590cb --- /dev/null +++ b/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/data/abs/hsif_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..766545c5 --- /dev/null +++ b/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/abs/hsif_CC3_aug-cc-pVQZ.dat b/data/abs/hsif_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..43e1bfe7 --- /dev/null +++ b/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/data/abs/hsif_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a8f330a --- /dev/null +++ b/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ 0.024 false diff --git a/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5ed8115 --- /dev/null +++ b/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..180651eb --- /dev/null +++ b/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/data/abs/hsif_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..16718511 --- /dev/null +++ b/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/data/abs/hsif_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..988ccadc --- /dev/null +++ b/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..abe6152b --- /dev/null +++ b/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_CCSDT_6-31+G(d).dat b/data/abs/hsif_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a92d350b --- /dev/null +++ b/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7438fa87 --- /dev/null +++ b/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ba414af --- /dev/null +++ b/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/data/abs/hsif_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..983d2cc4 --- /dev/null +++ b/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c4cfa928 --- /dev/null +++ b/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.16 _ _ false diff --git a/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..223d634d --- /dev/null +++ b/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ false diff --git a/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/data/abs/hsif_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f2ff623e --- /dev/null +++ b/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/data/abs/hsif_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2edf302 --- /dev/null +++ b/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 _ _ false diff --git a/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b581ab87 --- /dev/null +++ b/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.21 _ _ false diff --git a/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b986f4b0 --- /dev/null +++ b/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.21 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cf51baa --- /dev/null +++ b/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97c395e0 --- /dev/null +++ b/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.22 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd07c53a --- /dev/null +++ b/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed2f9b1f --- /dev/null +++ b/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.22 _ _ false diff --git a/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a1bc908 --- /dev/null +++ b/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.24 _ _ false diff --git a/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb2a6dde --- /dev/null +++ b/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.24 _ _ false diff --git a/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1135b31 --- /dev/null +++ b/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.02 _ _ false diff --git a/data/abs/hsif_TBE(Full)_CBS.dat b/data/abs/hsif_TBE(Full)_CBS.dat new file mode 100644 index 00000000..f071663d --- /dev/null +++ b/data/abs/hsif_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 _ _ false diff --git a/data/abs/hsif_TBE_aug-cc-pVTZ.dat b/data/abs/hsif_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7d404e8 --- /dev/null +++ b/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 93.1 _ false diff --git a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..07a5152f --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ae161147 --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..768f9a96 --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f0b005c4 --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d75ecd9f --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..48e27fcc --- /dev/null +++ b/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..94e6066d --- /dev/null +++ b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5c18c3ae --- /dev/null +++ b/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..3d4ded63 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3b7b8a22 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..70b6938c --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..e28e45b6 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..31aeda1d --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..9e09383c --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..67880edc --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..11628a77 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cb31c15 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..354c338d --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..57f6f49c --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9276c1c --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..5f0638e4 --- /dev/null +++ b/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa347870 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..922f8e58 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9a924286 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..c920c172 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7318c5b7 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..137b7a7a --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..3e298ec1 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a914b203 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b5b3d75d --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48514439 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a41b1a1 --- /dev/null +++ b/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f7485de --- /dev/null +++ b/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5ec0ac1 --- /dev/null +++ b/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e065306b --- /dev/null +++ b/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.73 _ _ false diff --git a/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat b/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e051a362 --- /dev/null +++ b/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat b/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8ff5b578 --- /dev/null +++ b/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b824762 --- /dev/null +++ b/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5621274e --- /dev/null +++ b/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9622b097 --- /dev/null +++ b/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..063aa364 --- /dev/null +++ b/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d43f4dd2 --- /dev/null +++ b/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23a9a22e --- /dev/null +++ b/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat b/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a58e0db1 --- /dev/null +++ b/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat b/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd827922 --- /dev/null +++ b/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02479565 --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..10e93e6f --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d8f5b18 --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d2de73a7 --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26fc190f --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false diff --git a/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a3a26f25 --- /dev/null +++ b/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e64c9d7 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..26a88b12 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..83e9e057 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.12 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.76 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..34eff099 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..333da7e0 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..7df533ed --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..ab970413 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat new file mode 100644 index 00000000..16833cc1 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f1fe15f7 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ca8d349d --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a6faa19 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..10b20ba1 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..1bd714f3 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat new file mode 100644 index 00000000..4955421c --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3653aaab --- /dev/null +++ b/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8e7f76b --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc68be8e --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.28 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..55b9f9a5 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..25bd24f4 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d35e088e --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d586a68 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..437ed09e --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3454b5db --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9d90eff6 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..acace374 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4df3318f --- /dev/null +++ b/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false diff --git a/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd412be6 --- /dev/null +++ b/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.99 _ _ false diff --git a/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be1e04ad --- /dev/null +++ b/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da470c4b --- /dev/null +++ b/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b18b6b85 --- /dev/null +++ b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9a1a7798 --- /dev/null +++ b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6218d061 --- /dev/null +++ b/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.89 _ _ false diff --git a/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..805b2bac --- /dev/null +++ b/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.00 _ _ false diff --git a/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d644d5f --- /dev/null +++ b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f817afc --- /dev/null +++ b/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.05 _ _ false diff --git a/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7cbfeac7 --- /dev/null +++ b/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.03 _ _ false diff --git a/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9704ee0c --- /dev/null +++ b/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.98 _ _ false diff --git a/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat b/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e8c757a0 --- /dev/null +++ b/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.10 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.74 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 98.4 _ false diff --git a/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat b/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74fdb3c4 --- /dev/null +++ b/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 98.4 _ false diff --git a/data/abs/hydrogen_sulfide_exp.dat b/data/abs/hydrogen_sulfide_exp.dat new file mode 100644 index 00000000..4109cd27 --- /dev/null +++ b/data/abs/hydrogen_sulfide_exp.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.33 _ _ false diff --git a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51a61c74 --- /dev/null +++ b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6b3a1546 --- /dev/null +++ b/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d0c2c44 --- /dev/null +++ b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3d0c2c44 --- /dev/null +++ b/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a909737f --- /dev/null +++ b/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.61 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/data/abs/imidazole_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37c4bd4a --- /dev/null +++ b/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3df37f98 --- /dev/null +++ b/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/imidazole_CC3_6-31+G(d).dat b/data/abs/imidazole_CC3_6-31+G(d).dat new file mode 100644 index 00000000..7c688bac --- /dev/null +++ b/data/abs/imidazole_CC3_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/data/abs/imidazole_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a60c9e3d --- /dev/null +++ b/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVQZ.dat b/data/abs/imidazole_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4a3187b5 --- /dev/null +++ b/data/abs/imidazole_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/data/abs/imidazole_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8c1ba966 --- /dev/null +++ b/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat b/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0bdfe82a --- /dev/null +++ b/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca594a3e --- /dev/null +++ b/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Imidazole +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1315e68c --- /dev/null +++ b/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/data/abs/imidazole_CCSDT_6-31+G(d).dat b/data/abs/imidazole_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..05578fe5 --- /dev/null +++ b/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..97dbee01 --- /dev/null +++ b/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Imidazole +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..28ebf21f --- /dev/null +++ b/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3478e6f --- /dev/null +++ b/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..934d8163 --- /dev/null +++ b/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.96 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.53 _ _ false diff --git a/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..725b9ff4 --- /dev/null +++ b/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e33b6d3b --- /dev/null +++ b/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.83 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..95c33267 --- /dev/null +++ b/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.82 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3c4bbf8 --- /dev/null +++ b/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77e0ceb4 --- /dev/null +++ b/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.90 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.89 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.57 _ _ false diff --git a/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bfb44ce1 --- /dev/null +++ b/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/imidazole_TBE(Full)_CBS.dat b/data/abs/imidazole_TBE(Full)_CBS.dat new file mode 100644 index 00000000..6897776d --- /dev/null +++ b/data/abs/imidazole_TBE(Full)_CBS.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/data/abs/imidazole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8e45739a --- /dev/null +++ b/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/data/abs/imidazole_exp.dat b/data/abs/imidazole_exp.dat new file mode 100644 index 00000000..6c954f77 --- /dev/null +++ b/data/abs/imidazole_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25e7b449 --- /dev/null +++ b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c10932b6 --- /dev/null +++ b/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1659158 --- /dev/null +++ b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c1659158 --- /dev/null +++ b/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d132be36 --- /dev/null +++ b/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/data/abs/isobutene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c868309 --- /dev/null +++ b/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f836c723 --- /dev/null +++ b/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0308c647 --- /dev/null +++ b/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/data/abs/isobutene_CC3_6-31+G(d).dat b/data/abs/isobutene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..6f92947e --- /dev/null +++ b/data/abs/isobutene_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVDZ.dat b/data/abs/isobutene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6093d88d --- /dev/null +++ b/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVQZ.dat b/data/abs/isobutene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7c02d877 --- /dev/null +++ b/data/abs/isobutene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/data/abs/isobutene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b16c50d2 --- /dev/null +++ b/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5c6e7969 --- /dev/null +++ b/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88d68e57 --- /dev/null +++ b/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false diff --git a/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6abed6de --- /dev/null +++ b/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/isobutene_CCSDT_6-31+G(d).dat b/data/abs/isobutene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..255e0f0e --- /dev/null +++ b/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat b/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fd3c5db4 --- /dev/null +++ b/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e1ee379 --- /dev/null +++ b/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d6c74d1 --- /dev/null +++ b/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..14f5f92f --- /dev/null +++ b/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1761eb0f --- /dev/null +++ b/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/isobutene_FCI_6-31+G(d).dat b/data/abs/isobutene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..33625676 --- /dev/null +++ b/data/abs/isobutene_FCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.78 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb8bfae7 --- /dev/null +++ b/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0416ae9b --- /dev/null +++ b/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56bb5de2 --- /dev/null +++ b/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false diff --git a/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f77eca3 --- /dev/null +++ b/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false diff --git a/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd168d9e --- /dev/null +++ b/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false diff --git a/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d046ccba --- /dev/null +++ b/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/data/abs/isobutene_TBE(Full)_CBS.dat b/data/abs/isobutene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..f13bfca4 --- /dev/null +++ b/data/abs/isobutene_TBE(Full)_CBS.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 98.9 _ false diff --git a/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/data/abs/isobutene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69131144 --- /dev/null +++ b/data/abs/isobutene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/data/abs/isobutene_exp.dat b/data/abs/isobutene_exp.dat new file mode 100644 index 00000000..cafb4e80 --- /dev/null +++ b/data/abs/isobutene_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..392b71ad --- /dev/null +++ b/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..18862bc0 --- /dev/null +++ b/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ecf6d89 --- /dev/null +++ b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e2a6148d --- /dev/null +++ b/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a1a836a --- /dev/null +++ b/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..46def306 --- /dev/null +++ b/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/data/abs/ketene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c525dc33 --- /dev/null +++ b/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7be2cf9a --- /dev/null +++ b/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..822748a2 --- /dev/null +++ b/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.16 _ _ false diff --git a/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c25a71db --- /dev/null +++ b/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false diff --git a/data/abs/ketene_CC3_6-31+G(d).dat b/data/abs/ketene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..21177804 --- /dev/null +++ b/data/abs/ketene_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/data/abs/ketene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..22e7aca2 --- /dev/null +++ b/data/abs/ketene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVQZ.dat b/data/abs/ketene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..608557dc --- /dev/null +++ b/data/abs/ketene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/data/abs/ketene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd8ed1b2 --- /dev/null +++ b/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false diff --git a/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d90ac207 --- /dev/null +++ b/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false diff --git a/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f006c0bf --- /dev/null +++ b/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false diff --git a/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..779e5756 --- /dev/null +++ b/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false diff --git a/data/abs/ketene_CCSDT_6-31+G(d).dat b/data/abs/ketene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..22df2dca --- /dev/null +++ b/data/abs/ketene_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false diff --git a/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a0a8d081 --- /dev/null +++ b/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false diff --git a/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79769489 --- /dev/null +++ b/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false diff --git a/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/data/abs/ketene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d43d17bd --- /dev/null +++ b/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..192a9e9f --- /dev/null +++ b/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false diff --git a/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a53028b7 --- /dev/null +++ b/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e43d625 --- /dev/null +++ b/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false diff --git a/data/abs/ketene_FCI_aug-cc-pVDZ.dat b/data/abs/ketene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f9c35aaf --- /dev/null +++ b/data/abs/ketene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false diff --git a/data/abs/ketene_FCI_aug-cc-pVTZ.dat b/data/abs/ketene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4af415aa --- /dev/null +++ b/data/abs/ketene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..014a46a0 --- /dev/null +++ b/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.22 _ _ false diff --git a/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..89bbcb29 --- /dev/null +++ b/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false diff --git a/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29160174 --- /dev/null +++ b/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.11 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false diff --git a/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c469bc4 --- /dev/null +++ b/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d5ba568 --- /dev/null +++ b/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/data/abs/ketene_TBE(Full)_CBS.dat b/data/abs/ketene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..debbb4bc --- /dev/null +++ b/data/abs/ketene_TBE(Full)_CBS.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false diff --git a/data/abs/ketene_TBE_aug-cc-pVTZ.dat b/data/abs/ketene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..307dc234 --- /dev/null +++ b/data/abs/ketene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/data/abs/ketene_exp.dat b/data/abs/ketene_exp.dat new file mode 100644 index 00000000..807c18cd --- /dev/null +++ b/data/abs/ketene_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Ketene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false diff --git a/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a5094e5 --- /dev/null +++ b/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.08 _ _ false diff --git a/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db292229 --- /dev/null +++ b/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false diff --git a/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3882222 --- /dev/null +++ b/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.80 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false diff --git a/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/data/abs/maleimide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26e161e9 --- /dev/null +++ b/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/data/abs/maleimide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5cbc5cd --- /dev/null +++ b/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 96.1 _ false diff --git a/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34fc799d --- /dev/null +++ b/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false diff --git a/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f11d83d --- /dev/null +++ b/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.31 _ _ false diff --git a/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f007f6c --- /dev/null +++ b/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false diff --git a/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..257aeecf --- /dev/null +++ b/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..141fa1ca --- /dev/null +++ b/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eab708db --- /dev/null +++ b/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false diff --git a/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e27d1f2 --- /dev/null +++ b/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ad29c7e --- /dev/null +++ b/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6dd9f86 --- /dev/null +++ b/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..afed44c1 --- /dev/null +++ b/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.26 _ _ false diff --git a/data/abs/maleimide_TBE_aug-cc-pVTZ.dat b/data/abs/maleimide_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2be18907 --- /dev/null +++ b/data/abs/maleimide_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.20 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.57 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 96.1 _ false diff --git a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3eec94f --- /dev/null +++ b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..223bfe2f --- /dev/null +++ b/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18cbc843 --- /dev/null +++ b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..92cdc39e --- /dev/null +++ b/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab486c2a --- /dev/null +++ b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e071037d --- /dev/null +++ b/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/data/abs/methanimine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5309af19 --- /dev/null +++ b/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c4266695 --- /dev/null +++ b/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..c29536df --- /dev/null +++ b/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9ee5b50f --- /dev/null +++ b/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..27cf84f6 --- /dev/null +++ b/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/data/abs/methanimine_CC3_6-31+G(d).dat b/data/abs/methanimine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ba396bec --- /dev/null +++ b/data/abs/methanimine_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/data/abs/methanimine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..903c97cd --- /dev/null +++ b/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVQZ.dat b/data/abs/methanimine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d8f74175 --- /dev/null +++ b/data/abs/methanimine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/data/abs/methanimine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..82879423 --- /dev/null +++ b/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3f4b176b --- /dev/null +++ b/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat b/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c8d772b4 --- /dev/null +++ b/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..53dedb19 --- /dev/null +++ b/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..28e73b1b --- /dev/null +++ b/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/data/abs/methanimine_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..018fd011 --- /dev/null +++ b/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..de576293 --- /dev/null +++ b/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7551d6ff --- /dev/null +++ b/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CCSDT_6-31+G(d).dat b/data/abs/methanimine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..25284b96 --- /dev/null +++ b/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7f70b1df --- /dev/null +++ b/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..854003a2 --- /dev/null +++ b/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08c46439 --- /dev/null +++ b/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5904fb97 --- /dev/null +++ b/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b73e7e1 --- /dev/null +++ b/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b9997f5c --- /dev/null +++ b/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false diff --git a/data/abs/methanimine_FCI_aug-cc-pVDZ.dat b/data/abs/methanimine_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e7a8b2de --- /dev/null +++ b/data/abs/methanimine_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/methanimine_FCI_aug-cc-pVTZ.dat b/data/abs/methanimine_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8c005d33 --- /dev/null +++ b/data/abs/methanimine_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e29d3fa9 --- /dev/null +++ b/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..723c7313 --- /dev/null +++ b/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..513cafaf --- /dev/null +++ b/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd20a0a3 --- /dev/null +++ b/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.90 _ _ false diff --git a/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..590b0809 --- /dev/null +++ b/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/data/abs/methanimine_TBE(Full)_CBS.dat b/data/abs/methanimine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e61291b9 --- /dev/null +++ b/data/abs/methanimine_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/data/abs/methanimine_TBE_aug-cc-pVTZ.dat b/data/abs/methanimine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7389ae34 --- /dev/null +++ b/data/abs/methanimine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a04d556 --- /dev/null +++ b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..356e1666 --- /dev/null +++ b/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80ead61e --- /dev/null +++ b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..80ead61e --- /dev/null +++ b/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e86dfc26 --- /dev/null +++ b/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02ef2ab9 --- /dev/null +++ b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4c8c60b4 --- /dev/null +++ b/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e54ab27e --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat b/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..70de4176 --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..15260cdd --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a50ce5ad --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..514cd89a --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3b62896 --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3dfc3e03 --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat b/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..fb5199ac --- /dev/null +++ b/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c36fb8a --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2186fd95 --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat b/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..8d5f336b --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat b/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..2d43bfce --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..686a4805 --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3241d29a --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false diff --git a/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4f4cc71 --- /dev/null +++ b/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false diff --git a/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8689ffd9 --- /dev/null +++ b/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62a66407 --- /dev/null +++ b/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat b/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..3c91e65b --- /dev/null +++ b/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ec568ea --- /dev/null +++ b/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..21c98566 --- /dev/null +++ b/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f6c1ebe9 --- /dev/null +++ b/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..858f528c --- /dev/null +++ b/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78dfbaa2 --- /dev/null +++ b/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5aae4d49 --- /dev/null +++ b/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat b/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..ba96028e --- /dev/null +++ b/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.47 93.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.98 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 98.6 _ false diff --git a/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat b/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e9a7272 --- /dev/null +++ b/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/data/abs/methylenecyclopropene_exp.dat b/data/abs/methylenecyclopropene_exp.dat new file mode 100644 index 00000000..179a0730 --- /dev/null +++ b/data/abs/methylenecyclopropene_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false diff --git a/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca86f882 --- /dev/null +++ b/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac669092 --- /dev/null +++ b/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ true diff --git a/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85408350 --- /dev/null +++ b/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.19 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true diff --git a/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51235281 --- /dev/null +++ b/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2684db6e --- /dev/null +++ b/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 0.000 false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 0.067 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.63 92.7 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 83.8 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.32 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true diff --git a/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae7cc1fa --- /dev/null +++ b/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false diff --git a/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8dea7651 --- /dev/null +++ b/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.35 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bebbdce4 --- /dev/null +++ b/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true diff --git a/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1d4c6a3 --- /dev/null +++ b/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true diff --git a/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce36e7bc --- /dev/null +++ b/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.72 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true diff --git a/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d5d770f --- /dev/null +++ b/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true diff --git a/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f24b1d54 --- /dev/null +++ b/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true diff --git a/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6e23ac1 --- /dev/null +++ b/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c002bae1 --- /dev/null +++ b/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f26986ae --- /dev/null +++ b/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 0.000 false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 0.067 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.65 92.7 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 83.8 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true diff --git a/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..35204e08 --- /dev/null +++ b/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 2.86 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.81 _ _ false diff --git a/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4fec2493 --- /dev/null +++ b/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false + 1 2 \Pi 2 2 \Pi _ 5.02 _ _ false diff --git a/data/abs/nco_TBE_aug-cc-pVTZ.dat b/data/abs/nco_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bf571f0 --- /dev/null +++ b/data/abs/nco_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 2.89 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.73 _ _ false diff --git a/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/data/abs/nco_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a9188be --- /dev/null +++ b/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.80 _ _ false diff --git a/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3fef5ca9 --- /dev/null +++ b/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 3.04 _ _ false + 1 2 \Pi 2 2 \Pi _ 5.01 _ _ false diff --git a/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac9919c2 --- /dev/null +++ b/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c1d1839 --- /dev/null +++ b/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/data/abs/nh2_TBE_aug-cc-pVTZ.dat b/data/abs/nh2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90c82a82 --- /dev/null +++ b/data/abs/nh2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b303426c --- /dev/null +++ b/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a86d8e96 --- /dev/null +++ b/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3207b5ab --- /dev/null +++ b/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 B_2 _ 2.05 _ _ false + 1 2 B_1 1 2 A_2 _ 2.46 _ _ false + 1 2 B_1 1 2 A_1 _ 2.55 _ _ false + 1 2 B_1 2 2 B_1 _ 5.36 _ _ false diff --git a/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..341d6b6f --- /dev/null +++ b/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 B_2 _ 2.46 _ _ false + 1 2 B_1 1 2 A_2 _ 2.71 _ _ false + 1 2 B_1 1 2 A_1 _ 2.93 _ _ false + 1 2 B_1 2 2 B_1 _ 5.56 _ _ false diff --git a/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat b/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f462ada0 --- /dev/null +++ b/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 B_2 _ 2.05 _ _ false + 1 2 B_1 1 2 A_2 _ 2.38 _ _ false + 1 2 B_1 1 2 A_1 _ 2.56 _ _ false + 1 2 B_1 2 2 B_1 _ 5.35 _ _ false diff --git a/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cf81756 --- /dev/null +++ b/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 B_2 _ 2.06 _ _ false + 1 2 B_1 1 2 A_2 _ 2.47 _ _ false + 1 2 B_1 1 2 A_1 _ 2.56 _ _ false + 1 2 B_1 2 2 B_1 _ 5.38 _ _ false diff --git a/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7706f546 --- /dev/null +++ b/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 B_2 _ 2.47 _ _ false + 1 2 B_1 1 2 A_2 _ 2.71 _ _ false + 1 2 B_1 1 2 A_1 _ 2.94 _ _ false + 1 2 B_1 2 2 B_1 _ 5.59 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..544b3209 --- /dev/null +++ b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..97ec6504 --- /dev/null +++ b/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ebd7845 --- /dev/null +++ b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..85130e7b --- /dev/null +++ b/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59afd28d --- /dev/null +++ b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3b330049 --- /dev/null +++ b/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..dabc4a95 --- /dev/null +++ b/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b19d9a4d --- /dev/null +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a589ac6f --- /dev/null +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d0662dad --- /dev/null +++ b/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ee0308dc --- /dev/null +++ b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1129c670 --- /dev/null +++ b/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..21d06337 --- /dev/null +++ b/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/data/abs/nitrosomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0a61642a --- /dev/null +++ b/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..c6b0634b --- /dev/null +++ b/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d88b15f --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9b096053 --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d7f13f66 --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..d6711f11 --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74fd5cf3 --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0d1872bf --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..cd5729a4 --- /dev/null +++ b/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false diff --git a/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7cadad4c --- /dev/null +++ b/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..357244e5 --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..36d150ec --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..08db3c7b --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d2db5934 --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cde1cf87 --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b42583e6 --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..26e91138 --- /dev/null +++ b/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false diff --git a/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad5dffc9 --- /dev/null +++ b/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b83562b4 --- /dev/null +++ b/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ecdab42 --- /dev/null +++ b/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b4ab80e4 --- /dev/null +++ b/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.01 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.49 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false diff --git a/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat b/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..fd897b18 --- /dev/null +++ b/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..87a01719 --- /dev/null +++ b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b86b7dbf --- /dev/null +++ b/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87827be9 --- /dev/null +++ b/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a9369357 --- /dev/null +++ b/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..ad800f1c --- /dev/null +++ b/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5fffc211 --- /dev/null +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..a237e6ca --- /dev/null +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..583b55f8 --- /dev/null +++ b/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..22407b79 --- /dev/null +++ b/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ed9441f5 --- /dev/null +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b5466769 --- /dev/null +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1ac1afd4 --- /dev/null +++ b/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..204d8682 --- /dev/null +++ b/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3c4bb7f --- /dev/null +++ b/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4782c333 --- /dev/null +++ b/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false diff --git a/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba7d4233 --- /dev/null +++ b/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.12 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f362f018 --- /dev/null +++ b/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/data/abs/nitrosomethane_TBE(Full)_CBS.dat b/data/abs/nitrosomethane_TBE(Full)_CBS.dat new file mode 100644 index 00000000..5eb9db02 --- /dev/null +++ b/data/abs/nitrosomethane_TBE(Full)_CBS.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/data/abs/nitrosomethane_TBE_CBS_double.dat b/data/abs/nitrosomethane_TBE_CBS_double.dat new file mode 100644 index 00000000..8de2b4b5 --- /dev/null +++ b/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime double 4.74 2 _ false diff --git a/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08c51491 --- /dev/null +++ b/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/data/abs/nitrosomethane_exp.dat b/data/abs/nitrosomethane_exp.dat new file mode 100644 index 00000000..fcc508db --- /dev/null +++ b/data/abs/nitrosomethane_exp.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..46fe4b83 --- /dev/null +++ b/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.78 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8f19861 --- /dev/null +++ b/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c8c2ad8 --- /dev/null +++ b/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..2b92be96 --- /dev/null +++ b/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..afb4d27f --- /dev/null +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..026ab80f --- /dev/null +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false diff --git a/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..3dbe028a --- /dev/null +++ b/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false diff --git a/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f8d20db --- /dev/null +++ b/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.72 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..2e89efd8 --- /dev/null +++ b/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1bd3adf6 --- /dev/null +++ b/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..ccc4092e --- /dev/null +++ b/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..160bb963 --- /dev/null +++ b/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.26 92.4 0.038 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 98.5 _ false diff --git a/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d8096a4d --- /dev/null +++ b/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false diff --git a/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5443b61c --- /dev/null +++ b/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false diff --git a/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3ae215d --- /dev/null +++ b/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.29 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat new file mode 100644 index 00000000..36ce160d --- /dev/null +++ b/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..2f036aba --- /dev/null +++ b/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..18601895 --- /dev/null +++ b/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..7a71d5c8 --- /dev/null +++ b/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5ab3f022 --- /dev/null +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..4cf92036 --- /dev/null +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..4975bd6d --- /dev/null +++ b/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03244e22 --- /dev/null +++ b/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.76 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.30 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.85 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f477b949 --- /dev/null +++ b/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce38addc --- /dev/null +++ b/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.33 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat b/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat new file mode 100644 index 00000000..0230a305 --- /dev/null +++ b/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b0ea6c95 --- /dev/null +++ b/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..488a2efd --- /dev/null +++ b/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ba68336f --- /dev/null +++ b/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..0ed82a6a --- /dev/null +++ b/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..31a1a06b --- /dev/null +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9eb2630d --- /dev/null +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false diff --git a/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..da81e075 --- /dev/null +++ b/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..4abae1f0 --- /dev/null +++ b/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6a5a3387 --- /dev/null +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..8ab1e589 --- /dev/null +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false diff --git a/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..31de8a27 --- /dev/null +++ b/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ea8250e --- /dev/null +++ b/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..de565a20 --- /dev/null +++ b/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34cc66ed --- /dev/null +++ b/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.08 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a443e267 --- /dev/null +++ b/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..01cda027 --- /dev/null +++ b/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/nitroxyl_TBE_CBS_double.dat b/data/abs/nitroxyl_TBE_CBS_double.dat new file mode 100644 index 00000000..41eddc43 --- /dev/null +++ b/data/abs/nitroxyl_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime double 4.32 0 _ false diff --git a/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat b/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b9c288d8 --- /dev/null +++ b/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.27 92.4 0.038 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/data/abs/no_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..304bd87c --- /dev/null +++ b/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 6.12 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.28 _ _ false diff --git a/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c470cfb --- /dev/null +++ b/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.38 _ _ false diff --git a/data/abs/no_TBE_aug-cc-pVTZ.dat b/data/abs/no_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32a62915 --- /dev/null +++ b/data/abs/no_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.29 _ _ false diff --git a/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/data/abs/no_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc4e6eee --- /dev/null +++ b/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.30 _ _ false diff --git a/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/data/abs/no_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb2a12b7 --- /dev/null +++ b/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 6.23 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.40 _ _ false diff --git a/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..705358e1 --- /dev/null +++ b/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true diff --git a/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d56679f1 --- /dev/null +++ b/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true diff --git a/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..14f81ac3 --- /dev/null +++ b/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true diff --git a/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c61cd976 --- /dev/null +++ b/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e9b03da --- /dev/null +++ b/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f91d1d0 --- /dev/null +++ b/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true diff --git a/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7b90e7c --- /dev/null +++ b/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true diff --git a/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d15349cb --- /dev/null +++ b/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true diff --git a/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e8a1432 --- /dev/null +++ b/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true diff --git a/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d64a34a --- /dev/null +++ b/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true diff --git a/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64286cbe --- /dev/null +++ b/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7712c812 --- /dev/null +++ b/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af75427f --- /dev/null +++ b/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a96fcfee --- /dev/null +++ b/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..47271007 --- /dev/null +++ b/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8977716 --- /dev/null +++ b/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd5c448c --- /dev/null +++ b/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.76 _ _ false diff --git a/data/abs/oh_TBE_aug-cc-pVTZ.dat b/data/abs/oh_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b5f79c90 --- /dev/null +++ b/data/abs/oh_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 4.10 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 8.02 _ _ false diff --git a/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/data/abs/oh_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d18c7a4c --- /dev/null +++ b/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fcbf868 --- /dev/null +++ b/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 \Pi 1 2 \Sigma^+ _ 4.14 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.75 _ _ false diff --git a/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b20cdff8 --- /dev/null +++ b/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6cfd08f --- /dev/null +++ b/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/data/abs/ph2_TBE_aug-cc-pVTZ.dat b/data/abs/ph2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf6dd09c --- /dev/null +++ b/data/abs/ph2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1dca289 --- /dev/null +++ b/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc9955bb --- /dev/null +++ b/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 B_1 1 2 A_1 _ 2.81 _ _ false diff --git a/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23984085 --- /dev/null +++ b/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2dd36fee --- /dev/null +++ b/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b08c1b65 --- /dev/null +++ b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b08c1b65 --- /dev/null +++ b/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..af338c15 --- /dev/null +++ b/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/data/abs/propynal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6563ff23 --- /dev/null +++ b/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4ccf1876 --- /dev/null +++ b/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3536be8f --- /dev/null +++ b/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/propynal_CC3_6-31+G(d).dat b/data/abs/propynal_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ef9a761a --- /dev/null +++ b/data/abs/propynal_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/data/abs/propynal_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..59cb86e1 --- /dev/null +++ b/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVQZ.dat b/data/abs/propynal_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ac78beff --- /dev/null +++ b/data/abs/propynal_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/data/abs/propynal_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1b002bf --- /dev/null +++ b/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..29018842 --- /dev/null +++ b/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat b/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..356bbc99 --- /dev/null +++ b/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..554df952 --- /dev/null +++ b/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78907ea7 --- /dev/null +++ b/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/propynal_CCSDT_6-31+G(d).dat b/data/abs/propynal_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d578b658 --- /dev/null +++ b/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c23feef --- /dev/null +++ b/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7cc484eb --- /dev/null +++ b/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/data/abs/propynal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bfee5ff3 --- /dev/null +++ b/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8a9198a --- /dev/null +++ b/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33cee389 --- /dev/null +++ b/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/data/abs/propynal_FCI_6-31+G(d).dat b/data/abs/propynal_FCI_6-31+G(d).dat new file mode 100644 index 00000000..451ebe7d --- /dev/null +++ b/data/abs/propynal_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..94d2fa7b --- /dev/null +++ b/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ec66936 --- /dev/null +++ b/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92ed36c9 --- /dev/null +++ b/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3db8444c --- /dev/null +++ b/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7a6b26c --- /dev/null +++ b/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false diff --git a/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3063ffa1 --- /dev/null +++ b/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/data/abs/propynal_TBE(Full)_CBS.dat b/data/abs/propynal_TBE(Full)_CBS.dat new file mode 100644 index 00000000..cfae4051 --- /dev/null +++ b/data/abs/propynal_TBE(Full)_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false diff --git a/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/data/abs/propynal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b376d1c1 --- /dev/null +++ b/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/data/abs/propynal_exp.dat b/data/abs/propynal_exp.dat new file mode 100644 index 00000000..bf47e8b0 --- /dev/null +++ b/data/abs/propynal_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..246fff71 --- /dev/null +++ b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9335800b --- /dev/null +++ b/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..711d8909 --- /dev/null +++ b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..711d8909 --- /dev/null +++ b/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..69da9615 --- /dev/null +++ b/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..36327476 --- /dev/null +++ b/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..5774728f --- /dev/null +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..9623d6d6 --- /dev/null +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..988dafa1 --- /dev/null +++ b/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..105c8170 --- /dev/null +++ b/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5fc131cc --- /dev/null +++ b/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,26 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..506c915c --- /dev/null +++ b/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,24 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false diff --git a/data/abs/pyrazine_CC3_6-31+G(d).dat b/data/abs/pyrazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..28c636d4 --- /dev/null +++ b/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/data/abs/pyrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..47692695 --- /dev/null +++ b/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..36147ca1 --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c0aac4f9 --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat b/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..75f37fef --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d565296e --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..65657e47 --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,26 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..807404d0 --- /dev/null +++ b/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c6520d5 --- /dev/null +++ b/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrazine +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false diff --git a/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1885f895 --- /dev/null +++ b/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false diff --git a/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/data/abs/pyrazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d7ea0c64 --- /dev/null +++ b/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.73 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..290615aa --- /dev/null +++ b/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f49ab83 --- /dev/null +++ b/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyrazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ca5bbf7 --- /dev/null +++ b/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c28f07c8 --- /dev/null +++ b/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1978882d --- /dev/null +++ b/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 7.04 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.50 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.66 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ae3cf87 --- /dev/null +++ b/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..c6dcd151 --- /dev/null +++ b/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..7ef51ff2 --- /dev/null +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..3cc46b0e --- /dev/null +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..0d4524a4 --- /dev/null +++ b/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..a5cedf5f --- /dev/null +++ b/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c42fd465 --- /dev/null +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..4d3f1a08 --- /dev/null +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1deeda2c --- /dev/null +++ b/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d7a19d6 --- /dev/null +++ b/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3980fe3e --- /dev/null +++ b/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.82 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6586e15c --- /dev/null +++ b/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.99 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d435a957 --- /dev/null +++ b/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.89 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34aa605f --- /dev/null +++ b/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Pyrazine +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/data/abs/pyrazine_TBE(Full)_CBS.dat b/data/abs/pyrazine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..45ecd855 --- /dev/null +++ b/data/abs/pyrazine_TBE(Full)_CBS.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/data/abs/pyrazine_TBE_CBS_double.dat b/data/abs/pyrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..0aba6156 --- /dev/null +++ b/data/abs/pyrazine_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 8.04 12 _ false + 1 1 A_g 3 1 A_g double 8.69 71 _ false diff --git a/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f72846ef --- /dev/null +++ b/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/data/abs/pyrazine_exp.dat b/data/abs/pyrazine_exp.dat new file mode 100644 index 00000000..ce0f0e87 --- /dev/null +++ b/data/abs/pyrazine_exp.dat @@ -0,0 +1,19 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false diff --git a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e744515 --- /dev/null +++ b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..39240078 --- /dev/null +++ b/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7f954fc6 --- /dev/null +++ b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7f954fc6 --- /dev/null +++ b/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bbbfb875 --- /dev/null +++ b/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..651b74a9 --- /dev/null +++ b/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8c2ab310 --- /dev/null +++ b/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/abs/pyridazine_CC3_6-31+G(d).dat b/data/abs/pyridazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..5ee04d15 --- /dev/null +++ b/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ecdac770 --- /dev/null +++ b/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat b/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4ac2d624 --- /dev/null +++ b/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3711d85a --- /dev/null +++ b/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..eb14737d --- /dev/null +++ b/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b929027 --- /dev/null +++ b/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false diff --git a/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33ab637e --- /dev/null +++ b/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/data/abs/pyridazine_CCSDT_6-31+G(d).dat b/data/abs/pyridazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..74305114 --- /dev/null +++ b/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..02b8ed01 --- /dev/null +++ b/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ebd85697 --- /dev/null +++ b/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..96460aad --- /dev/null +++ b/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c452b80 --- /dev/null +++ b/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false diff --git a/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c424477 --- /dev/null +++ b/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f0239c4 --- /dev/null +++ b/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..89115748 --- /dev/null +++ b/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1ac3c72 --- /dev/null +++ b/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f94ee76b --- /dev/null +++ b/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f46dfc8 --- /dev/null +++ b/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/data/abs/pyridazine_TBE(Full)_CBS.dat b/data/abs/pyridazine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..f05205b2 --- /dev/null +++ b/data/abs/pyridazine_TBE(Full)_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.38 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.20 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 96.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 97.3 _ false diff --git a/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..128b17d0 --- /dev/null +++ b/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 96.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 98.5 _ true + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 97.3 _ false diff --git a/data/abs/pyridazine_exp.dat b/data/abs/pyridazine_exp.dat new file mode 100644 index 00000000..61180c42 --- /dev/null +++ b/data/abs/pyridazine_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.4 _ _ false diff --git a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf1ed560 --- /dev/null +++ b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a228b215 --- /dev/null +++ b/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..560be6b7 --- /dev/null +++ b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..560be6b7 --- /dev/null +++ b/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bd2cd3d2 --- /dev/null +++ b/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.21 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/data/abs/pyridine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6ee73f07 --- /dev/null +++ b/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d9955ccc --- /dev/null +++ b/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/data/abs/pyridine_CC3_6-31+G(d).dat b/data/abs/pyridine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..1af02947 --- /dev/null +++ b/data/abs/pyridine_CC3_6-31+G(d).dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVDZ.dat b/data/abs/pyridine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d9a3ef0 --- /dev/null +++ b/data/abs/pyridine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVQZ.dat b/data/abs/pyridine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..da08491f --- /dev/null +++ b/data/abs/pyridine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/data/abs/pyridine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59293c7f --- /dev/null +++ b/data/abs/pyridine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7adb82d7 --- /dev/null +++ b/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3194f7e1 --- /dev/null +++ b/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridine +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false diff --git a/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3151be4b --- /dev/null +++ b/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false diff --git a/data/abs/pyridine_CCSDT_6-31+G(d).dat b/data/abs/pyridine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..288b6e8a --- /dev/null +++ b/data/abs/pyridine_CCSDT_6-31+G(d).dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat b/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..720e27b9 --- /dev/null +++ b/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cd07d520 --- /dev/null +++ b/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 _ _ false diff --git a/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..191f6c73 --- /dev/null +++ b/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dba46a6a --- /dev/null +++ b/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f89526c --- /dev/null +++ b/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false diff --git a/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f751edc0 --- /dev/null +++ b/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.73 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.84 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false diff --git a/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef227975 --- /dev/null +++ b/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.85 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..53496b7c --- /dev/null +++ b/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 7.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5154367e --- /dev/null +++ b/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a72db72 --- /dev/null +++ b/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyridine +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/data/abs/pyridine_TBE(Full)_CBS.dat b/data/abs/pyridine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a55f90ed --- /dev/null +++ b/data/abs/pyridine_TBE(Full)_CBS.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.41 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 90.0 0.319 true + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.38 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false diff --git a/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/data/abs/pyridine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c255d84 --- /dev/null +++ b/data/abs/pyridine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false diff --git a/data/abs/pyridine_exp.dat b/data/abs/pyridine_exp.dat new file mode 100644 index 00000000..fc27766e --- /dev/null +++ b/data/abs/pyridine_exp.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false diff --git a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c27c563d --- /dev/null +++ b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2c082479 --- /dev/null +++ b/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a75e678d --- /dev/null +++ b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a75e678d --- /dev/null +++ b/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9d3926fd --- /dev/null +++ b/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bfd9944 --- /dev/null +++ b/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a1976c04 --- /dev/null +++ b/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/data/abs/pyrimidine_CC3_6-31+G(d).dat b/data/abs/pyrimidine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..826e9d4f --- /dev/null +++ b/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d757f1d7 --- /dev/null +++ b/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat b/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..86da597c --- /dev/null +++ b/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bdae3873 --- /dev/null +++ b/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..537b0e95 --- /dev/null +++ b/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..128dae9b --- /dev/null +++ b/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false diff --git a/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4b9e928 --- /dev/null +++ b/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/data/abs/pyrimidine_CCSDT_6-31+G(d).dat b/data/abs/pyrimidine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..cebc1fb7 --- /dev/null +++ b/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8ec24dc6 --- /dev/null +++ b/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a9e99cc --- /dev/null +++ b/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..094623ae --- /dev/null +++ b/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false diff --git a/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f993a6e1 --- /dev/null +++ b/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f4d8bcc --- /dev/null +++ b/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49c65b8b --- /dev/null +++ b/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b31aa003 --- /dev/null +++ b/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false diff --git a/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c98d990f --- /dev/null +++ b/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5c5d6f3 --- /dev/null +++ b/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5800369a --- /dev/null +++ b/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/data/abs/pyrimidine_TBE(Full)_CBS.dat b/data/abs/pyrimidine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..3d1f340d --- /dev/null +++ b/data/abs/pyrimidine_TBE(Full)_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.27 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.67 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef8e0d5b --- /dev/null +++ b/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/data/abs/pyrimidine_exp.dat b/data/abs/pyrimidine_exp.dat new file mode 100644 index 00000000..ecf9f225 --- /dev/null +++ b/data/abs/pyrimidine_exp.dat @@ -0,0 +1,14 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false diff --git a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..749510a9 --- /dev/null +++ b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..53514d19 --- /dev/null +++ b/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false diff --git a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..882ab822 --- /dev/null +++ b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false diff --git a/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..882ab822 --- /dev/null +++ b/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false diff --git a/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6d2dd277 --- /dev/null +++ b/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.84 _ _ false diff --git a/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..36e961ae --- /dev/null +++ b/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false diff --git a/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..194d4dee --- /dev/null +++ b/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false diff --git a/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4e055b21 --- /dev/null +++ b/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/pyrrole_CC3_6-31+G(d).dat b/data/abs/pyrrole_CC3_6-31+G(d).dat new file mode 100644 index 00000000..566022f9 --- /dev/null +++ b/data/abs/pyrrole_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat b/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..503661ea --- /dev/null +++ b/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat b/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..65658e33 --- /dev/null +++ b/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32048ba7 --- /dev/null +++ b/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false diff --git a/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e559cabe --- /dev/null +++ b/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false diff --git a/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7782131b --- /dev/null +++ b/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..753f217f --- /dev/null +++ b/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/data/abs/pyrrole_CCSDT_6-31+G(d).dat b/data/abs/pyrrole_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..52e7a4a7 --- /dev/null +++ b/data/abs/pyrrole_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false diff --git a/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat b/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a87d2f83 --- /dev/null +++ b/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.81 _ _ false diff --git a/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..375b6af7 --- /dev/null +++ b/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Pyrrole +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e14c0263 --- /dev/null +++ b/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ad5336b --- /dev/null +++ b/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false diff --git a/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93c97bd3 --- /dev/null +++ b/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false diff --git a/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat b/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df255a8b --- /dev/null +++ b/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false diff --git a/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b194287b --- /dev/null +++ b/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b00d3358 --- /dev/null +++ b/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.79 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33fb337e --- /dev/null +++ b/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2c091fc0 --- /dev/null +++ b/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false diff --git a/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49a93658 --- /dev/null +++ b/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyrrole +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.06 _ _ false diff --git a/data/abs/pyrrole_TBE(Full)_CBS.dat b/data/abs/pyrrole_TBE(Full)_CBS.dat new file mode 100644 index 00000000..43609cd3 --- /dev/null +++ b/data/abs/pyrrole_TBE(Full)_CBS.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 97.4 _ false diff --git a/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f84726a --- /dev/null +++ b/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 97.4 _ false diff --git a/data/abs/pyrrole_exp.dat b/data/abs/pyrrole_exp.dat new file mode 100644 index 00000000..fc53f3a0 --- /dev/null +++ b/data/abs/pyrrole_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.1 _ _ false diff --git a/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9987844b --- /dev/null +++ b/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.35 _ _ false diff --git a/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..12fed73f --- /dev/null +++ b/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.33 _ _ false diff --git a/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d410988 --- /dev/null +++ b/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.31 _ _ false diff --git a/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/data/abs/sicl2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8138757 --- /dev/null +++ b/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..7333ceb6 --- /dev/null +++ b/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9dd712f5 --- /dev/null +++ b/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3dfd875a --- /dev/null +++ b/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_CC3_6-31+G(d).dat b/data/abs/sicl2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..784159e2 --- /dev/null +++ b/data/abs/sicl2_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/data/abs/sicl2_CC3_aug-cc-pV5Z.dat b/data/abs/sicl2_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..4f6424f5 --- /dev/null +++ b/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/data/abs/sicl2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7e4d4945 --- /dev/null +++ b/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.45 _ _ false diff --git a/data/abs/sicl2_CC3_aug-cc-pVQZ.dat b/data/abs/sicl2_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9d0e20b4 --- /dev/null +++ b/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/data/abs/sicl2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64a2a0a3 --- /dev/null +++ b/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ 0.031 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3d18c9b --- /dev/null +++ b/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false diff --git a/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcfd3029 --- /dev/null +++ b/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false diff --git a/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/data/abs/sicl2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..8a158379 --- /dev/null +++ b/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.40 _ _ false diff --git a/data/abs/sicl2_CCSDT_6-31+G(d).dat b/data/abs/sicl2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..1b592d98 --- /dev/null +++ b/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ce7e4a0c --- /dev/null +++ b/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4066af0f --- /dev/null +++ b/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97637528 --- /dev/null +++ b/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.45 _ _ false diff --git a/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4ff0319 --- /dev/null +++ b/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.40 _ _ false diff --git a/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d79c03c --- /dev/null +++ b/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.18 _ _ false diff --git a/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/data/abs/sicl2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4ce64742 --- /dev/null +++ b/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/data/abs/sicl2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1fa743a --- /dev/null +++ b/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f95a9e2 --- /dev/null +++ b/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..297ed1fc --- /dev/null +++ b/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be5d6e63 --- /dev/null +++ b/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f55bfda --- /dev/null +++ b/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9af0c432 --- /dev/null +++ b/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..22236fcf --- /dev/null +++ b/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5e2b6f62 --- /dev/null +++ b/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..467e0672 --- /dev/null +++ b/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..547444a1 --- /dev/null +++ b/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.80 _ _ false diff --git a/data/abs/sicl2_TBE(Full)_CBS.dat b/data/abs/sicl2_TBE(Full)_CBS.dat new file mode 100644 index 00000000..fc0afccf --- /dev/null +++ b/data/abs/sicl2_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/data/abs/sicl2_TBE_aug-cc-pVTZ.dat b/data/abs/sicl2_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09372ac0 --- /dev/null +++ b/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 92.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 98.7 _ false diff --git a/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f320187e --- /dev/null +++ b/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a547c52 --- /dev/null +++ b/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.64 _ _ false diff --git a/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e535fba --- /dev/null +++ b/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 1.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.40 _ _ false diff --git a/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/data/abs/silylidene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1abb4481 --- /dev/null +++ b/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.85 _ _ false diff --git a/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..2551a5a5 --- /dev/null +++ b/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..76213923 --- /dev/null +++ b/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a9ba1289 --- /dev/null +++ b/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_CC3_6-31+G(d).dat b/data/abs/silylidene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..c77c6e23 --- /dev/null +++ b/data/abs/silylidene_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/data/abs/silylidene_CC3_aug-cc-pV5Z.dat b/data/abs/silylidene_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..a4fbca45 --- /dev/null +++ b/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/data/abs/silylidene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d2b130b6 --- /dev/null +++ b/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.81 _ _ false diff --git a/data/abs/silylidene_CC3_aug-cc-pVQZ.dat b/data/abs/silylidene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8765aaa6 --- /dev/null +++ b/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/data/abs/silylidene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52b346bb --- /dev/null +++ b/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ 0.033 false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false diff --git a/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..180c4adf --- /dev/null +++ b/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af8effe2 --- /dev/null +++ b/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/data/abs/silylidene_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..54c885ee --- /dev/null +++ b/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/data/abs/silylidene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..d411ead7 --- /dev/null +++ b/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..50a5c31a --- /dev/null +++ b/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..287b5a2f --- /dev/null +++ b/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_CCSDT_6-31+G(d).dat b/data/abs/silylidene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..283c1ee2 --- /dev/null +++ b/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.87 _ _ false diff --git a/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ca1300de --- /dev/null +++ b/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4081942 --- /dev/null +++ b/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..264e19a8 --- /dev/null +++ b/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8e6c1872 --- /dev/null +++ b/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.91 _ _ false diff --git a/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..776ff38f --- /dev/null +++ b/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.66 _ _ false diff --git a/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/data/abs/silylidene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4f7cf32f --- /dev/null +++ b/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/data/abs/silylidene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44558a1e --- /dev/null +++ b/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f39a679e --- /dev/null +++ b/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.91 _ _ false diff --git a/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..16590fcf --- /dev/null +++ b/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.91 _ _ false diff --git a/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4abcabb4 --- /dev/null +++ b/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.87 _ _ false diff --git a/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fb06c0d --- /dev/null +++ b/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.98 _ _ false diff --git a/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56a32707 --- /dev/null +++ b/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.87 _ _ false diff --git a/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..75ba711f --- /dev/null +++ b/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.98 _ _ false diff --git a/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ceec12bf --- /dev/null +++ b/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.94 _ _ false diff --git a/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..158a71b5 --- /dev/null +++ b/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.94 _ _ false diff --git a/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0689c145 --- /dev/null +++ b/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.81 _ _ false diff --git a/data/abs/silylidene_TBE(Full)_CBS.dat b/data/abs/silylidene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..22f7e3d8 --- /dev/null +++ b/data/abs/silylidene_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/data/abs/silylidene_TBE_aug-cc-pVTZ.dat b/data/abs/silylidene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f35a0ae7 --- /dev/null +++ b/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 92.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 88.0 _ false diff --git a/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3f2f60c5 --- /dev/null +++ b/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcf03d03 --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..19af52cc --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9cf7ee42 --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9d99fd3e --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef3f494c --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..50baebe5 --- /dev/null +++ b/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1fbae68 --- /dev/null +++ b/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5b3e93ff --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat new file mode 100644 index 00000000..413297bd --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..51f06dd0 --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..213f7333 --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..de705b12 --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f7106018 --- /dev/null +++ b/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b5241f0 --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab8ec420 --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..fb1e37ca --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat b/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3174e8b5 --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..695ca888 --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81e8808e --- /dev/null +++ b/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false diff --git a/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c38a3203 --- /dev/null +++ b/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f276822f --- /dev/null +++ b/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e61d8ef --- /dev/null +++ b/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat b/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d7a6871b --- /dev/null +++ b/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9494b97 --- /dev/null +++ b/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fc29ae16 --- /dev/null +++ b/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5c1b22e --- /dev/null +++ b/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0952ffd4 --- /dev/null +++ b/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecdf4718 --- /dev/null +++ b/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83d09cf9 --- /dev/null +++ b/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false diff --git a/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat b/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat new file mode 100644 index 00000000..25cda44e --- /dev/null +++ b/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false diff --git a/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b9c37a5c --- /dev/null +++ b/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false diff --git a/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f1989e7 --- /dev/null +++ b/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f398e3f --- /dev/null +++ b/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false diff --git a/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca105e62 --- /dev/null +++ b/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.23 _ _ false diff --git a/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..062a4289 --- /dev/null +++ b/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b482d4dd --- /dev/null +++ b/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.0 _ false diff --git a/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c55aaba1 --- /dev/null +++ b/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..40f5169b --- /dev/null +++ b/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false diff --git a/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0aec486 --- /dev/null +++ b/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false diff --git a/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf9ba056 --- /dev/null +++ b/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ false diff --git a/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fee90dbc --- /dev/null +++ b/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b068cbab --- /dev/null +++ b/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29c5b18c --- /dev/null +++ b/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56f08ad9 --- /dev/null +++ b/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8af94b70 --- /dev/null +++ b/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false diff --git a/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db92eb37 --- /dev/null +++ b/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false diff --git a/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33edb27b --- /dev/null +++ b/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.0 _ false diff --git a/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c43d95a2 --- /dev/null +++ b/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false diff --git a/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c27cf316 --- /dev/null +++ b/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.40 _ _ false diff --git a/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e73c356 --- /dev/null +++ b/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.25 _ _ false diff --git a/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf11de66 --- /dev/null +++ b/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..525493a7 --- /dev/null +++ b/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 97.7 _ false diff --git a/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d706998 --- /dev/null +++ b/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1157338c --- /dev/null +++ b/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.69 _ _ false diff --git a/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86c02a4a --- /dev/null +++ b/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.45 _ _ false diff --git a/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aae6a42b --- /dev/null +++ b/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false diff --git a/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33c5310f --- /dev/null +++ b/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false diff --git a/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bf5c883 --- /dev/null +++ b/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..efe1e8f5 --- /dev/null +++ b/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.56 _ _ false diff --git a/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..017e7f75 --- /dev/null +++ b/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 _ _ false diff --git a/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..574eef1c --- /dev/null +++ b/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false diff --git a/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c31f1f7a --- /dev/null +++ b/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.32 _ _ false diff --git a/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat b/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c036ae2e --- /dev/null +++ b/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3/cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 97.7 _ false diff --git a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..14a4a989 --- /dev/null +++ b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ba4e4435 --- /dev/null +++ b/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d7811e86 --- /dev/null +++ b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d7811e86 --- /dev/null +++ b/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c27b7fdf --- /dev/null +++ b/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..d0174b1b --- /dev/null +++ b/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d73672ac --- /dev/null +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..0125d7f1 --- /dev/null +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e5b85d09 --- /dev/null +++ b/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b4d7967 --- /dev/null +++ b/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f2d2e24e --- /dev/null +++ b/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5b4cda5b --- /dev/null +++ b/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/data/abs/tetrazine_CC3_6-31+G(d).dat b/data/abs/tetrazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..7844fde8 --- /dev/null +++ b/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/data/abs/tetrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..5532a89b --- /dev/null +++ b/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..86d6e59e --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..abcdfa3f --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3ad356f0 --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..44637dbb --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e5f033f --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9dd94363 --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..a93b6ac3 --- /dev/null +++ b/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false diff --git a/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6574a900 --- /dev/null +++ b/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7fcd9a02 --- /dev/null +++ b/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/data/abs/tetrazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a89122a4 --- /dev/null +++ b/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,27 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..346206f1 --- /dev/null +++ b/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..901a37be --- /dev/null +++ b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,27 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..ffa0e176 --- /dev/null +++ b/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..664e65bf --- /dev/null +++ b/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Tetrazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a59486d0 --- /dev/null +++ b/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37bf7284 --- /dev/null +++ b/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e771dbe --- /dev/null +++ b/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.31 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false diff --git a/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ff35ea0 --- /dev/null +++ b/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..5eb07fb2 --- /dev/null +++ b/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6c24a8d6 --- /dev/null +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..d7592e0d --- /dev/null +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2ec40cf0 --- /dev/null +++ b/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat new file mode 100644 index 00000000..f14e6507 --- /dev/null +++ b/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..35787692 --- /dev/null +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat new file mode 100644 index 00000000..b20b3a89 --- /dev/null +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..eda5577b --- /dev/null +++ b/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e0f1aa74 --- /dev/null +++ b/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..924487db --- /dev/null +++ b/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1aba2b27 --- /dev/null +++ b/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79fb6f0f --- /dev/null +++ b/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3698e91c --- /dev/null +++ b/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Tetrazine +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/data/abs/tetrazine_TBE(Full)_CBS.dat b/data/abs/tetrazine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..340a4f85 --- /dev/null +++ b/data/abs/tetrazine_TBE(Full)_CBS.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false diff --git a/data/abs/tetrazine_TBE_CBS_double.dat b/data/abs/tetrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..d7acc596 --- /dev/null +++ b/data/abs/tetrazine_TBE_CBS_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g double 4.60 1 _ false + 1 1 A_g 1 1 B_{3g} double 6.14 1 _ false + 1 1 A_g 1 3 B_{3g} double 5.51 6 _ false diff --git a/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat b/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3fbf8ccd --- /dev/null +++ b/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/data/abs/tetrazine_exp.dat b/data/abs/tetrazine_exp.dat new file mode 100644 index 00000000..01a88a1e --- /dev/null +++ b/data/abs/tetrazine_exp.dat @@ -0,0 +1,17 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : experimental,CBS +# geom : experimental +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.6 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8191fd57 --- /dev/null +++ b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5bda7010 --- /dev/null +++ b/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a0811531 --- /dev/null +++ b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a0811531 --- /dev/null +++ b/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..91ed99c4 --- /dev/null +++ b/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false diff --git a/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2b16541 --- /dev/null +++ b/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3c01443d --- /dev/null +++ b/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..80b5dffb --- /dev/null +++ b/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Thioacetone +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/data/abs/thioacetone_CC3_6-31+G(d).dat b/data/abs/thioacetone_CC3_6-31+G(d).dat new file mode 100644 index 00000000..af913c0b --- /dev/null +++ b/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c04fc004 --- /dev/null +++ b/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat b/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..536d4df7 --- /dev/null +++ b/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.60 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.47 _ _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dacd0fe2 --- /dev/null +++ b/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..804af95c --- /dev/null +++ b/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ef2474c --- /dev/null +++ b/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false diff --git a/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fa576dfb --- /dev/null +++ b/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false diff --git a/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..fec3e60a --- /dev/null +++ b/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.96 _ _ false diff --git a/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/data/abs/thioacetone_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..bb2f149e --- /dev/null +++ b/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bf4d71af --- /dev/null +++ b/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e40ec5c2 --- /dev/null +++ b/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false diff --git a/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32a26656 --- /dev/null +++ b/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 _ _ false diff --git a/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..624f1d5d --- /dev/null +++ b/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64127b6b --- /dev/null +++ b/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.41 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false diff --git a/data/abs/thioacetone_FCI_6-31+G(d).dat b/data/abs/thioacetone_FCI_6-31+G(d).dat new file mode 100644 index 00000000..4b9e0987 --- /dev/null +++ b/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false diff --git a/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23fa7e1e --- /dev/null +++ b/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.48 _ _ false diff --git a/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c74541fb --- /dev/null +++ b/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f985cf3c --- /dev/null +++ b/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false diff --git a/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..243dee83 --- /dev/null +++ b/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..032f2f25 --- /dev/null +++ b/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false diff --git a/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fe9a8ef --- /dev/null +++ b/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioacetone +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false diff --git a/data/abs/thioacetone_TBE(Full)_CBS.dat b/data/abs/thioacetone_TBE(Full)_CBS.dat new file mode 100644 index 00000000..110a4a9c --- /dev/null +++ b/data/abs/thioacetone_TBE(Full)_CBS.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false diff --git a/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat b/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3df5a99d --- /dev/null +++ b/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 98.7 _ false diff --git a/data/abs/thioacetone_exp.dat b/data/abs/thioacetone_exp.dat new file mode 100644 index 00000000..f999b6eb --- /dev/null +++ b/data/abs/thioacetone_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : experimental,CBS +# geom : experimental +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.40 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7423635c --- /dev/null +++ b/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false diff --git a/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce83190c --- /dev/null +++ b/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d98cefd --- /dev/null +++ b/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false diff --git a/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a41539c7 --- /dev/null +++ b/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34706ad2 --- /dev/null +++ b/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 96.9 _ false diff --git a/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..953b2a04 --- /dev/null +++ b/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false diff --git a/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d7d52e35 --- /dev/null +++ b/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,10 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cfb35acb --- /dev/null +++ b/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..259dd58c --- /dev/null +++ b/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f99d573 --- /dev/null +++ b/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.78 _ _ false diff --git a/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d17998cb --- /dev/null +++ b/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.10 _ _ false diff --git a/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2dae656f --- /dev/null +++ b/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec959b79 --- /dev/null +++ b/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3eab803 --- /dev/null +++ b/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b96e24ed --- /dev/null +++ b/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.90 _ _ false diff --git a/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat b/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..21c6dec0 --- /dev/null +++ b/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false diff --git a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d56632a --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9cf4e0a3 --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02f11c69 --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e8b462e0 --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..220a472c --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..631ed8d9 --- /dev/null +++ b/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0493f355 --- /dev/null +++ b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false diff --git a/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7ecb1835 --- /dev/null +++ b/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false diff --git a/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..b4a794eb --- /dev/null +++ b/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..df4ff829 --- /dev/null +++ b/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..88b9b555 --- /dev/null +++ b/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/data/abs/thioformaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..1dd89aa2 --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..47c987db --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5c5760a4 --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b9e330c9 --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..73c8051a --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat b/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..168b3e5d --- /dev/null +++ b/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2ea91a2 --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63190b61 --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..19d5b57d --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.69 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1532b0e8 --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bbf5aeaf --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..46d8839b --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e468cd8a --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false diff --git a/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e8fded3 --- /dev/null +++ b/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5b38dd0 --- /dev/null +++ b/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false diff --git a/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b16111f --- /dev/null +++ b/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false diff --git a/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a82ea96 --- /dev/null +++ b/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48e0215f --- /dev/null +++ b/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.59 _ _ false diff --git a/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat b/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6ca8200b --- /dev/null +++ b/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false diff --git a/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5a39df2b --- /dev/null +++ b/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false diff --git a/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8fb8d28 --- /dev/null +++ b/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.83 _ _ false diff --git a/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9d0a348f --- /dev/null +++ b/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false diff --git a/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2865c8a --- /dev/null +++ b/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.32 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false diff --git a/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac13c57d --- /dev/null +++ b/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.92 _ _ false diff --git a/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10dda62d --- /dev/null +++ b/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/data/abs/thioformaldehyde_TBE(Full)_CBS.dat b/data/abs/thioformaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..04e1322d --- /dev/null +++ b/data/abs/thioformaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false diff --git a/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f29f82bc --- /dev/null +++ b/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false diff --git a/data/abs/thioformaldehyde_exp.dat b/data/abs/thioformaldehyde_exp.dat new file mode 100644 index 00000000..be2572a1 --- /dev/null +++ b/data/abs/thioformaldehyde_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false diff --git a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b0507504 --- /dev/null +++ b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..47766e70 --- /dev/null +++ b/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1575833 --- /dev/null +++ b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false diff --git a/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e1575833 --- /dev/null +++ b/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false diff --git a/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2f2149a6 --- /dev/null +++ b/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.97 _ _ false diff --git a/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/data/abs/thiophene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..533463b4 --- /dev/null +++ b/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false diff --git a/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2e001050 --- /dev/null +++ b/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false diff --git a/data/abs/thiophene_CC3_6-31+G(d).dat b/data/abs/thiophene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2005683f --- /dev/null +++ b/data/abs/thiophene_CC3_6-31+G(d).dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/data/abs/thiophene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..52f4a0c0 --- /dev/null +++ b/data/abs/thiophene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVQZ.dat b/data/abs/thiophene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d44d9d0d --- /dev/null +++ b/data/abs/thiophene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.99 _ _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/data/abs/thiophene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ee1cae1 --- /dev/null +++ b/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..79740e77 --- /dev/null +++ b/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45fdbd11 --- /dev/null +++ b/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false diff --git a/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f838615a --- /dev/null +++ b/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/data/abs/thiophene_CCSDT_6-31+G(d).dat b/data/abs/thiophene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..45bb004e --- /dev/null +++ b/data/abs/thiophene_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4563ef3e --- /dev/null +++ b/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false diff --git a/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8519243 --- /dev/null +++ b/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thiophene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false diff --git a/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4418e80a --- /dev/null +++ b/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cb70bb5 --- /dev/null +++ b/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false diff --git a/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a971b867 --- /dev/null +++ b/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.10 _ _ false diff --git a/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..acac3acc --- /dev/null +++ b/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false diff --git a/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5017774d --- /dev/null +++ b/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false diff --git a/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4935f8df --- /dev/null +++ b/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.18 _ _ false diff --git a/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0cab10d --- /dev/null +++ b/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.30 _ _ false diff --git a/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33172f18 --- /dev/null +++ b/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.60 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.23 _ _ false diff --git a/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b06d7b1 --- /dev/null +++ b/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Thiophene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.24 _ _ false diff --git a/data/abs/thiophene_TBE(Full)_CBS.dat b/data/abs/thiophene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..a1c2c56a --- /dev/null +++ b/data/abs/thiophene_TBE(Full)_CBS.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.11 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.90 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 97.5 _ false diff --git a/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/data/abs/thiophene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b448987 --- /dev/null +++ b/data/abs/thiophene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 97.5 _ false diff --git a/data/abs/thiophene_exp.dat b/data/abs/thiophene_exp.dat new file mode 100644 index 00000000..0b27d1bf --- /dev/null +++ b/data/abs/thiophene_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false diff --git a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..efde52e9 --- /dev/null +++ b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4689d48f --- /dev/null +++ b/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9eef38c8 --- /dev/null +++ b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9eef38c8 --- /dev/null +++ b/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6c97b76c --- /dev/null +++ b/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.63 _ _ false diff --git a/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9fc9dd22 --- /dev/null +++ b/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6da87298 --- /dev/null +++ b/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d30af56c --- /dev/null +++ b/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/thiopropynal_CC3_6-31+G(d).dat b/data/abs/thiopropynal_CC3_6-31+G(d).dat new file mode 100644 index 00000000..50985fb4 --- /dev/null +++ b/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0ee8df1d --- /dev/null +++ b/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat b/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1fe33338 --- /dev/null +++ b/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f80fcd9e --- /dev/null +++ b/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat b/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f6065d19 --- /dev/null +++ b/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6447852a --- /dev/null +++ b/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..363732ff --- /dev/null +++ b/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/data/abs/thiopropynal_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..c5d8252d --- /dev/null +++ b/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5be25619 --- /dev/null +++ b/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4857dd1 --- /dev/null +++ b/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59a2f4f0 --- /dev/null +++ b/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..258f3dd9 --- /dev/null +++ b/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0dbf1111 --- /dev/null +++ b/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.65 _ _ false diff --git a/data/abs/thiopropynal_FCI_6-31+G(d).dat b/data/abs/thiopropynal_FCI_6-31+G(d).dat new file mode 100644 index 00000000..652c956c --- /dev/null +++ b/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aac274d9 --- /dev/null +++ b/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d4580f5 --- /dev/null +++ b/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18516603 --- /dev/null +++ b/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1dc7959 --- /dev/null +++ b/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false diff --git a/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..13f2f9b6 --- /dev/null +++ b/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44e11174 --- /dev/null +++ b/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/data/abs/thiopropynal_TBE(Full)_CBS.dat b/data/abs/thiopropynal_TBE(Full)_CBS.dat new file mode 100644 index 00000000..1961de40 --- /dev/null +++ b/data/abs/thiopropynal_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bccac7e9 --- /dev/null +++ b/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/data/abs/thiopropynal_exp.dat b/data/abs/thiopropynal_exp.dat new file mode 100644 index 00000000..fbc4a184 --- /dev/null +++ b/data/abs/thiopropynal_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f83a38f --- /dev/null +++ b/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c4ae7e9b --- /dev/null +++ b/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fffbadd4 --- /dev/null +++ b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fffbadd4 --- /dev/null +++ b/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..73ad878b --- /dev/null +++ b/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.68 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/data/abs/triazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac003699 --- /dev/null +++ b/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7f6992fa --- /dev/null +++ b/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/data/abs/triazine_CC3_6-31+G(d).dat b/data/abs/triazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2a732006 --- /dev/null +++ b/data/abs/triazine_CC3_6-31+G(d).dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/data/abs/triazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f947250b --- /dev/null +++ b/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVQZ.dat b/data/abs/triazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e29e4565 --- /dev/null +++ b/data/abs/triazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/data/abs/triazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0a911d2 --- /dev/null +++ b/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cd762996 --- /dev/null +++ b/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fab3367c --- /dev/null +++ b/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false diff --git a/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f660ccb --- /dev/null +++ b/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false diff --git a/data/abs/triazine_CCSDT_6-31+G(d).dat b/data/abs/triazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..2c71be40 --- /dev/null +++ b/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d1fa6fe4 --- /dev/null +++ b/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,22 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d03012e --- /dev/null +++ b/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/data/abs/triazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dba62410 --- /dev/null +++ b/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false diff --git a/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9e947985 --- /dev/null +++ b/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..687743a5 --- /dev/null +++ b/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Triazine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.59 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false diff --git a/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9deef790 --- /dev/null +++ b/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false diff --git a/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca989d03 --- /dev/null +++ b/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false diff --git a/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a028611 --- /dev/null +++ b/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74e549a3 --- /dev/null +++ b/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false diff --git a/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ecb5fd30 --- /dev/null +++ b/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false diff --git a/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08080e75 --- /dev/null +++ b/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Triazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false diff --git a/data/abs/triazine_TBE(Full)_CBS.dat b/data/abs/triazine_TBE(Full)_CBS.dat new file mode 100644 index 00000000..cfb94d5e --- /dev/null +++ b/data/abs/triazine_TBE(Full)_CBS.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 97.6 _ false diff --git a/data/abs/triazine_TBE_aug-cc-pVTZ.dat b/data/abs/triazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac49e117 --- /dev/null +++ b/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 97.6 _ false diff --git a/data/abs/triazine_exp.dat b/data/abs/triazine_exp.dat new file mode 100644 index 00000000..f99238fd --- /dev/null +++ b/data/abs/triazine_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Triazine +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false diff --git a/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7f8de936 --- /dev/null +++ b/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.30 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.73 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.24 _ _ false diff --git a/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..beab9331 --- /dev/null +++ b/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.35 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.80 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.32 _ _ false diff --git a/data/abs/vinyl_TBE_aug-cc-pVTZ.dat b/data/abs/vinyl_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f18a50f --- /dev/null +++ b/data/abs/vinyl_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.26 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.69 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.20 _ _ false diff --git a/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd9e6ac8 --- /dev/null +++ b/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.34 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.76 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.22 _ _ false diff --git a/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9fa0d662 --- /dev/null +++ b/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#4,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.51 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.91 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.38 _ _ false diff --git a/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/data/abs/water_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5456e1ab --- /dev/null +++ b/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1ede0867 --- /dev/null +++ b/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat b/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1cab4c9 --- /dev/null +++ b/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false diff --git a/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..88d2a8b3 --- /dev/null +++ b/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false diff --git a/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/data/abs/water_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5c77a21 --- /dev/null +++ b/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f8e4e48d --- /dev/null +++ b/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/data/abs/water_CC2_aug-cc-pVTZ.dat b/data/abs/water_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af5d807b --- /dev/null +++ b/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/data/abs/water_CC2_aug-cc-pVTZ_addon.dat b/data/abs/water_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6836588d --- /dev/null +++ b/data/abs/water_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..83c122a1 --- /dev/null +++ b/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..69276463 --- /dev/null +++ b/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..1c8b8177 --- /dev/null +++ b/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3e189b95 --- /dev/null +++ b/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3ddf04e0 --- /dev/null +++ b/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3(Full),t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3_6-31+G(d).dat b/data/abs/water_CC3_6-31+G(d).dat new file mode 100644 index 00000000..1d3e61dd --- /dev/null +++ b/data/abs/water_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.16 _ _ false diff --git a/data/abs/water_CC3_aug-cc-pVDZ.dat b/data/abs/water_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..882edb37 --- /dev/null +++ b/data/abs/water_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/data/abs/water_CC3_aug-cc-pVQZ.dat b/data/abs/water_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..08b08995 --- /dev/null +++ b/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3_aug-cc-pVTZ.dat b/data/abs/water_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b39a29b2 --- /dev/null +++ b/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3_aug-cc-pVTZ_addon.dat b/data/abs/water_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fa24c44f --- /dev/null +++ b/data/abs/water_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3_d-aug-cc-pVQZ.dat b/data/abs/water_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..dc552387 --- /dev/null +++ b/data/abs/water_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CC3_d-aug-cc-pVTZ.dat b/data/abs/water_CC3_d-aug-cc-pVTZ.dat new file mode 100644 index 00000000..03207453 --- /dev/null +++ b/data/abs/water_CC3_d-aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.89 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/data/abs/water_CC3_t-aug-cc-pVQZ.dat b/data/abs/water_CC3_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c8d71669 --- /dev/null +++ b/data/abs/water_CC3_t-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : Dalton +# method : CC3,t-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88fe99db --- /dev/null +++ b/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false diff --git a/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..321a5a0c --- /dev/null +++ b/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false diff --git a/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a34cd735 --- /dev/null +++ b/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/data/abs/water_CCSDTQ_6-31+G(d).dat b/data/abs/water_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..0f2d8ac5 --- /dev/null +++ b/data/abs/water_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.17 _ _ false diff --git a/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1a1af7e9 --- /dev/null +++ b/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.48 _ _ false diff --git a/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a08dbfb2 --- /dev/null +++ b/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.53 _ _ false diff --git a/data/abs/water_CCSDT_6-31+G(d).dat b/data/abs/water_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..243881cf --- /dev/null +++ b/data/abs/water_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.15 _ _ false diff --git a/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/data/abs/water_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dfcfb695 --- /dev/null +++ b/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false diff --git a/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/data/abs/water_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ce8059ae --- /dev/null +++ b/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/data/abs/water_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b87ffb13 --- /dev/null +++ b/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false diff --git a/data/abs/water_CCSD_aug-cc-pVTZ.dat b/data/abs/water_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..747de989 --- /dev/null +++ b/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false diff --git a/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/data/abs/water_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f16b250 --- /dev/null +++ b/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false diff --git a/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b0e289d --- /dev/null +++ b/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat b/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f8a6e5d --- /dev/null +++ b/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.45 _ _ false diff --git a/data/abs/water_FCI_aug-cc-pVDZ.dat b/data/abs/water_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2a94a517 --- /dev/null +++ b/data/abs/water_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/data/abs/water_FCI_aug-cc-pVQZ.dat b/data/abs/water_FCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..056caa4e --- /dev/null +++ b/data/abs/water_FCI_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false diff --git a/data/abs/water_FCI_aug-cc-pVTZ.dat b/data/abs/water_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88931ff1 --- /dev/null +++ b/data/abs/water_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat b/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fe70829 --- /dev/null +++ b/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.39 _ _ false diff --git a/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7b887d5 --- /dev/null +++ b/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.59 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 8.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.28 _ _ false diff --git a/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bbafd1c --- /dev/null +++ b/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.43 _ _ false diff --git a/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat b/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da3e0a88 --- /dev/null +++ b/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.48 _ _ false diff --git a/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1113e70 --- /dev/null +++ b/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false diff --git a/data/abs/water_TBE(Full)_CBS.dat b/data/abs/water_TBE(Full)_CBS.dat new file mode 100644 index 00000000..cc68c2a8 --- /dev/null +++ b/data/abs/water_TBE(Full)_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false diff --git a/data/abs/water_TBE_aug-cc-pVTZ.dat b/data/abs/water_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d0ebd6c --- /dev/null +++ b/data/abs/water_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 98.2 _ false diff --git a/data/abs/water_exp.dat b/data/abs/water_exp.dat new file mode 100644 index 00000000..0b9c3877 --- /dev/null +++ b/data/abs/water_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : experimental,CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false diff --git a/data/database.json b/data/database.json new file mode 100644 index 00000000..db319005 --- /dev/null +++ b/data/database.json @@ -0,0 +1,3101 @@ +{ + "/data/index.yaml": "sets:\n QUEST#1:\n - 10.1021/acs.jctc.8b00406\n - 10.1021/acs.jpclett.9b03652\n - null\n QUEST#2:\n - 10.1021/acs.jctc.8b01205 \n QUEST#3:\n - 10.1021/acs.jctc.9b01216\n - 10.1021/acs.jpclett.9b03652\n - null\n QUEST#4:\n - 10.1021/acs.jctc.0c00227\n - null\n QUEST#5:\n - null\nothers:\n - 10.1021/acs.jpclett.0c00014\n", + "/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", + "/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.27 _ _ false\n", + "/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 87.2 _ false\n", + "/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n", + "/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", + "/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", + "/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.71 87.4 _ false\n", + "/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/fluo/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.66 92.7 _ false\n", + "/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", + "/data/fluo/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n", + "/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/data/fluo/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.96 _ _ false\n", + "/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", + "/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", + "/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", + "/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", + "/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.20 _ _ false\n", + "/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/data/fluo/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 87.4 _ false\n", + "/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n", + "/data/fluo/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", + "/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.03 _ _ false\n", + "/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n", + "/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.13 _ _ false\n", + "/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.28 _ _ false\n", + "/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.65 _ _ false\n", + "/data/fluo/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n", + "/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", + "/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.19 _ _ false\n", + "/data/fluo/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.25 _ _ false\n", + "/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/data/fluo/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.62 _ _ false\n", + "/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", + "/data/fluo/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.60 _ _ false\n", + "/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 87.2 _ false\n", + "/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.49 _ _ false\n", + "/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/fluo/nitrosomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.31 _ _ false\n", + "/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", + "/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/data/fluo/ketene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.20 _ _ false\n", + "/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 _ false\n", + "/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/data/fluo/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.01 _ _ false\n", + "/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.80 _ _ false\n", + "/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.72 _ _ false\n", + "/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.18 _ _ false\n", + "/data/fluo/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 87.8 _ false\n", + "/data/fluo/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", + "/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/formaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.99 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.62 _ _ false\n", + "/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.98 _ _ false\n", + "/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", + "/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.73 _ _ false\n", + "/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.54 93.6 0.004 false\n", + "/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.48 _ _ false\n", + "/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", + "/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", + "/data/fluo/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", + "/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.7 _ _ false\n", + "/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", + "/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n", + "/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", + "/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 93.4 _ false\n", + "/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", + "/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n", + "/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.23 _ _ false\n", + "/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n", + "/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.70 _ _ false\n", + "/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.85 _ _ false\n", + "/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", + "/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.54 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", + "/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n", + "/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 _ false\n", + "/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n", + "/data/fluo/acetylene_CCSDT_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n", + "/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.70 _ _ false\n", + "/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 87.9 _ false\n", + "/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.53 _ _ false\n", + "/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.70 _ _ false\n", + "/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/data/fluo/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.90 _ _ false\n", + "/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/data/fluo/diazomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.80 _ _ false\n", + "/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", + "/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.56 _ _ false\n", + "/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.93 _ _ false\n", + "/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.30 _ _ false\n", + "/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.60 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", + "/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.81 _ _ false\n", + "/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.74 _ _ false\n", + "/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n", + "/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.24 _ _ false\n", + "/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.97 _ _ false\n", + "/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", + "/data/fluo/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.88 _ _ false\n", + "/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/data/fluo/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 93.4 _ false\n", + "/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.99 _ _ false\n", + "/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.85 _ _ false\n", + "/data/fluo/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 95.6 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 95.5 _ false\n", + "/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/fluo/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n", + "/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.06 _ _ false\n", + "/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.50 _ _ false\n", + "/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.71 _ _ false\n", + "/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.19 _ _ false\n", + "/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.05 _ _ false\n", + "/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n", + "/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 92.7 _ false\n", + "/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 0.67 _ _ false\n", + "/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.26 _ _ false\n", + "/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 \\Sigma_g 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.22 _ _ false\n", + "/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", + "/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.09 _ _ false\n", + "/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n", + "/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.07 _ _ false\n", + "/data/fluo/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n", + "/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.04 _ _ false\n", + "/data/fluo/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.28 _ _ false\n", + "/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 0.68 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.59 _ _ false\n", + "/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} _ 3.67 _ _ false\n", + "/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.26 _ _ false\n", + "/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.40 _ _ false\n", + "/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.66 _ _ false\n", + "/data/fluo/ketene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 1.00 _ _ false\n", + "/data/fluo/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- _ 5.31 _ _ false\n", + "/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/publis/10/1021/acs/jctc/0c00227/abstract.html": "Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput.2018, 14, 4360\u20134379, ibid.2019, 15, 1939\u20131956, and ibid.2020, 16, 1711\u20131741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of \u201cexotic\u201d closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to perform benchmarks with a vast array of lower level models, i.e., CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. For the open-shell compounds, we compared the performance of both the unrestricted and the restricted open-shell CCSD and CC3 formalisms.", + "/data/publis/10/1021/acs/jctc/0c00227/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 8,\n 12\n ]\n ],\n \"date-time\": \"2020-08-12T11:47:20Z\",\n \"timestamp\": 1597232840029\n },\n \"reference-count\": 179,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"6\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100001665\",\n \"name\": \"Agence Nationale de la Recherche\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": [\n \"ANR-11-EQPX-0004\"\n ]\n },\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"Centre de Calcul Intensif des Pays de la Loire\",\n \"award\": []\n },\n {\n \"name\": \"GENCI-TGCC\",\n \"award\": [\n \"2019-A0060801738\"\n ]\n },\n {\n \"name\": \"CALMIP\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.0c00227\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ],\n \"date-time\": \"2020-05-07T19:09:20Z\",\n \"timestamp\": 1588878560000\n },\n \"page\": \"3720-3736\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 2,\n \"title\": [\n \"Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"16\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\\u00e9 de Toulouse, 31000 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"CEISAM UMR 6230, CNRS, Universit\\u00e9 de Nantes, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00227\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ],\n \"date-time\": \"2020-06-09T08:08:10Z\",\n \"timestamp\": 1591690090000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 7\n ]\n ]\n },\n \"references-count\": 179,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 6,\n 9\n ]\n ]\n },\n \"issue\": \"6\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.0c00227\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.0c00227\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", + "/data/publis/10/1021/acs/jctc/8b00406/abstract.html": "Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) for 18 small compounds (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest streptocyanine). By systematically increasing the order of the CC expansion, the number of determinants in the CI expansion as well as the size of the one-electron basis set, we have been able to reach near full CI (FCI) quality transition energies. These calculations are carried out on CC3/aug-cc-pVTZ geometries, using a series of increasingly large atomic basis sets systematically including diffuse functions. In this way, we define a list of 110 transition energies for states of various characters (valence, Rydberg, n \u2192 \u03c0*, \u03c0 \u2192 \u03c0*, singlet, triplet, etc.) to be used as references for further calculations. Benchmark transition energies are provided at the aug-cc-pVTZ level as well as with additional basis set corrections, in order to obtain results close to the complete basis set limit. These reference data are used to benchmark a series of 12 excited-state wave function methods accounting for double and triple contributions, namely ADC(2), ADC(3), CIS(D), CIS(D\u221e), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, CC3, CCSDT., and CCSDTQ. It turns out that CCSDTQ yields a negligible difference with the extrapolated CI values with a mean absolute error as small as 0.01 eV, whereas the coupled cluster approaches including iterative triples are also very accurate (mean absolute error of 0.03 eV). Consequently, CCSDT-3 and CC3 can be used to define reliable benchmarks. This observation does not hold for ADC(3) that delivers quite large errors for this set of small compounds, with a clear tendency to overcorrect its second-order version, ADC(2). Finally, we discuss the possibility to use basis set extrapolation approaches so as to tackle more easily larger compounds.", + "/data/publis/10/1021/acs/jctc/8b00406/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615923\n },\n \"reference-count\": 170,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"8\",\n \"funder\": [\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2018,\n 8,\n 14\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.8b00406\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ],\n \"date-time\": \"2018-07-02T22:35:43Z\",\n \"timestamp\": 1530570943000\n },\n \"page\": \"4360-4379\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 76,\n \"title\": [\n \"A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"14\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Aymeric\",\n \"family\": \"Blondel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM - UMR CNRS 6230, Universit\\u00e9 de Nantes, 2 Rue de la Houssini\\u00e8re, BP 92208, 44322 Nantes Cedex 3, France\"\n }\n ]\n },\n {\n \"given\": \"Yann\",\n \"family\": \"Garniron\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"given\": \"Michel\",\n \"family\": \"Caffarel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31013 Toulouse Cedex 6, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM - UMR CNRS 6230, Universit\\u00e9 de Nantes, 2 Rue de la Houssini\\u00e8re, BP 92208, 44322 Nantes Cedex 3, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00406\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 8\n ]\n ],\n \"date-time\": \"2020-04-08T22:36:43Z\",\n \"timestamp\": 1586385403000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2018,\n 7,\n 2\n ]\n ]\n },\n \"references-count\": 170,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2018,\n 6,\n 15\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2018,\n 8,\n 14\n ]\n ]\n },\n \"issue\": \"8\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.8b00406\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.8b00406\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", + "/data/publis/10/1021/acs/jctc/9b01216/abstract.html": "

      Following our previous work focusing on compounds containing up to 3 non-hydrogen atoms [J. Chem. Theory Comput.2018, 14, 4360\u20134379], we present here highly accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine. To obtain these energies, we use equation-of-motion/linear-response coupled cluster theory up to the highest technically possible excitation order for these systems (CC3, EOM-CCSDT, and EOM-CCSDTQ) and selected configuration interaction (SCI) calculations (with tens of millions of determinants in the reference space), as well as the multiconfigurational n-electron valence state perturbation theory (NEVPT2) method. All these approaches are applied in combination with diffuse-containing atomic basis sets. For all transitions, we report at least CC3/aug-cc-pVQZ vertical excitation energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. We show that CC3 almost systematically delivers transition energies in agreement with higher-level methods with a typical deviation of \u00b10.04 eV, except for transitions with a dominant double excitation character where the error is much larger. The present contribution gathers a large, diverse, and accurate set of more than 200 highly accurate transition energies for states of various natures (valence, Rydberg, singlet, triplet, n \u2192 \u03c0*, \u03c0 \u2192 \u03c0*, ...). We use this series of theoretical best estimates to benchmark a series of popular methods for excited state calculations: CIS(D), ADC(2), CC2, STEOM-CCSD, EOM-CCSD, CCSDR(3), CCSDT-3, CC3, and NEVPT2. The results of these benchmarks are compared to the available literature data.

      ", + "/data/publis/10/1021/acs/jctc/9b01216/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615929\n },\n \"reference-count\": 254,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100001665\",\n \"name\": \"Agence Nationale de la Recherche\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": [\n \"ANR-17-EURE-0009\"\n ]\n },\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 10\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.9b01216\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ],\n \"date-time\": \"2020-01-27T21:41:36Z\",\n \"timestamp\": 1580161296000\n },\n \"page\": \"1711-1741\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 15,\n \"title\": [\n \"A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"16\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4947-3912\",\n \"authenticated-orcid\": true,\n \"given\": \"Filippo\",\n \"family\": \"Lipparini\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\\u00e9 Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"CEISAM Lab, UMR 6230, Universit\\u00e9 de Nantes, CNRS, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01216\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 6\n ]\n ],\n \"date-time\": \"2020-04-06T22:40:19Z\",\n \"timestamp\": 1586212819000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 27\n ]\n ]\n },\n \"references-count\": 254,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 10\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.9b01216\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.9b01216\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", + "/data/publis/10/1021/acs/jctc/8b01205/abstract.html": "Excited states exhibiting double-excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC). In addition, these states are typical experimentally \u201cdark\u201d, making their detection in photoabsorption spectra very challenging. Nonetheless, they play a key role in the faithful description of many physical, chemical, and biological processes. In the present work, we provide accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets. Our set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2) calculations are performed in order to obtain reliable estimates of the vertical transition energies. In addition, coupled cluster approaches including at least contributions from iterative triples (such as CC3, CCSDT, CCSDTQ, and CCSDTQP) are assessed. Our results clearly evidence that the error in CC methods is intimately related to the amount of double-excitation character of the transition. For \u201cpure\u201d double excitations (i.e., for transitions which do not mix with single excitations), the error in CC3 can easily reach 1 eV, while it goes down to a few tenths of an electronvolt for more common transitions (such as in trans-butadiene) involving a significant amount of singles. As expected, CC approaches including quadruples yield highly accurate results for any type of transition. The quality of the excitation energies obtained with multiconfigurational methods is harder to predict. We have found that the overall accuracy of these methods is highly dependent on both the system and the selected active space. The inclusion of the \u03c3 and \u03c3* orbitals in the active space, even for transitions involving mostly \u03c0 and \u03c0* orbitals, is mandatory in order to reach high accuracy. A theoretical best estimate (TBE) is reported for each transition. We believe that these reference data will be valuable for future methodological developments aiming at accurately describing double excitations.", + "/data/publis/10/1021/acs/jctc/8b01205/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615930\n },\n \"reference-count\": 257,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"name\": \"Region des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Chem. Theory Comput.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jctc.8b01205\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 29\n ]\n ],\n \"date-time\": \"2019-01-29T03:40:39Z\",\n \"timestamp\": 1548733239000\n },\n \"page\": \"1939-1956\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 32,\n \"title\": [\n \"Reference Energies for Double Excitations\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"15\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0001-6684-5223\",\n \"authenticated-orcid\": true,\n \"given\": \"Martial\",\n \"family\": \"Boggio-Pasqua\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Michel\",\n \"family\": \"Caffarel\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM (UMR 6230), CNRS, Universit\\u00e9 de Nantes, 44399 Cedex 3 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"container-title\": [\n \"Journal of Chemical Theory and Computation\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01205\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 10\n ]\n ],\n \"date-time\": \"2020-04-10T00:12:42Z\",\n \"timestamp\": 1586477562000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"references-count\": 257,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2019,\n 1,\n 28\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2019,\n 3,\n 12\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jctc.8b01205\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jctc.8b01205\",\n \"relation\": {},\n \"ISSN\": [\n \"1549-9618\",\n \"1549-9626\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1549-9618\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1549-9626\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"Physical and Theoretical Chemistry\",\n \"Computer Science Applications\"\n ]\n}", + "/data/publis/10/1021/acs/jpclett/0c00014/abstract.html": "We provide an overview of the successive steps that made it possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and medium-size molecules. First, we describe the evolution of ab initio methods employed to define benchmark values, with the original Roos CASPT2 method, then the CC3 method as in the renowned Thiel set, and more recently the resurgence of selected configuration interaction methods. The latter method has been able to deliver consistently, for both single and double excitations, highly accurate excitation energies for small molecules, as well as medium-size molecules with compact basis sets. Second, we describe how these high-level methods and the creation of representative benchmark sets of excitation energies have allowed the fair and accurate assessment of the performance of computationally lighter methods. We conclude by discussing possible future theoretical and technological developments in the field.", + "/data/publis/10/1021/acs/jpclett/0c00014/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 10,\n 16\n ]\n ],\n \"date-time\": \"2020-10-16T15:03:35Z\",\n \"timestamp\": 1602860615926\n },\n \"reference-count\": 114,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"6\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n },\n {\n \"name\": \"R?gion des Pays de la Loire\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Phys. Chem. Lett.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 19\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jpclett.0c00014\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ],\n \"date-time\": \"2020-03-03T19:29:26Z\",\n \"timestamp\": 1583263766000\n },\n \"page\": \"2374-2383\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 10,\n \"title\": [\n \"The Quest for Highly Accurate Excitation Energies: A Computational Perspective\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"11\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"given\": \"Anthony\",\n \"family\": \"Scemama\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques, Universit\\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Universit\\u00e9 de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ]\n },\n \"container-title\": [\n \"The Journal of Physical Chemistry Letters\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00014\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 6\n ]\n ],\n \"date-time\": \"2020-04-06T18:58:24Z\",\n \"timestamp\": 1586199504000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 3\n ]\n ]\n },\n \"references-count\": 114,\n \"journal-issue\": {\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 3,\n 19\n ]\n ]\n },\n \"issue\": \"6\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jpclett.0c00014\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jpclett.0c00014\",\n \"relation\": {},\n \"ISSN\": [\n \"1948-7185\",\n \"1948-7185\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1948-7185\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1948-7185\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"General Materials Science\"\n ]\n}", + "/data/publis/10/1021/acs/jpclett/9b03652/abstract.html": "The search for new models rapidly delivering accurate excited-state energies and properties is one of the most active research lines of theoretical chemistry. Along with these developments, the performance of known methods is constantly reassessed on the basis of new benchmark values. In this Letter, we show that the third-order algebraic diagrammatic construction, ADC(3), does not yield transition energies of the same quality as the third-order coupled cluster method, CC3. This is demonstrated by extensive comparisons with several hundred high-quality vertical transition energies obtained with FCI, CCSDTQ, and CCSDT. Direct comparisons with experimental 0\u20130 energies of small- and medium-size molecules support the same conclusion, which holds for both valence and Rydberg transitions. Considering these results, we introduce a composite approach, ADC(2.5), which consists of averaging the ADC(2) and ADC(3) excitation energies. Although ADC(2.5) does not match the CC3 accuracy, it significantly improves the ADC(3) results, especially for vertical energies.", + "/data/publis/10/1021/acs/jpclett/9b03652/metadata.json": "{\n \"indexed\": {\n \"date-parts\": [\n [\n 2020,\n 5,\n 20\n ]\n ],\n \"date-time\": \"2020-05-20T11:06:57Z\",\n \"timestamp\": 1589972817879\n },\n \"reference-count\": 54,\n \"publisher\": \"American Chemical Society (ACS)\",\n \"issue\": \"3\",\n \"funder\": [\n {\n \"DOI\": \"10.13039/501100004794\",\n \"name\": \"Centre National de la Recherche Scientifique\",\n \"doi-asserted-by\": \"publisher\",\n \"award\": []\n }\n ],\n \"content-domain\": {\n \"domain\": [],\n \"crossmark-restriction\": false\n },\n \"short-container-title\": [\n \"J. Phys. Chem. Lett.\"\n ],\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 2,\n 6\n ]\n ]\n },\n \"DOI\": \"10.1021/acs.jpclett.9b03652\",\n \"type\": \"journal-article\",\n \"created\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ],\n \"date-time\": \"2020-01-08T20:22:46Z\",\n \"timestamp\": 1578514966000\n },\n \"page\": \"974-980\",\n \"source\": \"Crossref\",\n \"is-referenced-by-count\": 2,\n \"title\": [\n \"Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?\"\n ],\n \"prefix\": \"10.1021\",\n \"volume\": \"11\",\n \"author\": [\n {\n \"ORCID\": \"http://orcid.org/0000-0003-0598-7425\",\n \"authenticated-orcid\": true,\n \"given\": \"Pierre-Fran\\u00e7ois\",\n \"family\": \"Loos\",\n \"sequence\": \"first\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS, Universit\\u00e9 de Toulouse, 31077 Toulouse, France\"\n }\n ]\n },\n {\n \"ORCID\": \"http://orcid.org/0000-0002-4217-0708\",\n \"authenticated-orcid\": true,\n \"given\": \"Denis\",\n \"family\": \"Jacquemin\",\n \"sequence\": \"additional\",\n \"affiliation\": [\n {\n \"name\": \"Laboratoire CEISAM UMR UN-CNRS 6230, Universit\\u00e9 de Nantes, F-44000 Nantes, France\"\n }\n ]\n }\n ],\n \"member\": \"316\",\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ]\n },\n \"container-title\": [\n \"The Journal of Physical Chemistry Letters\"\n ],\n \"original-title\": [],\n \"language\": \"en\",\n \"link\": [\n {\n \"URL\": \"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b03652\",\n \"content-type\": \"unspecified\",\n \"content-version\": \"vor\",\n \"intended-application\": \"similarity-checking\"\n }\n ],\n \"deposited\": {\n \"date-parts\": [\n [\n 2020,\n 4,\n 7\n ]\n ],\n \"date-time\": \"2020-04-07T11:10:13Z\",\n \"timestamp\": 1586257813000\n },\n \"score\": 1.0,\n \"subtitle\": [],\n \"short-title\": [],\n \"issued\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 8\n ]\n ]\n },\n \"references-count\": 54,\n \"journal-issue\": {\n \"published-online\": {\n \"date-parts\": [\n [\n 2020,\n 1,\n 14\n ]\n ]\n },\n \"published-print\": {\n \"date-parts\": [\n [\n 2020,\n 2,\n 6\n ]\n ]\n },\n \"issue\": \"3\"\n },\n \"alternative-id\": [\n \"10.1021/acs.jpclett.9b03652\"\n ],\n \"URL\": \"http://dx.doi.org/10.1021/acs.jpclett.9b03652\",\n \"relation\": {},\n \"ISSN\": [\n \"1948-7185\",\n \"1948-7185\"\n ],\n \"issn-type\": [\n {\n \"value\": \"1948-7185\",\n \"type\": \"print\"\n },\n {\n \"value\": \"1948-7185\",\n \"type\": \"electronic\"\n }\n ],\n \"subject\": [\n \"General Materials Science\"\n ]\n}", + "/data/structures/QUEST1/ethylene.xyz": "6\nEthylene,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.66690396 0.00000000\nC 0.00000000 -0.66690396 0.00000000\nH 0.00000000 1.22952195 0.92229064\nH 0.00000000 -1.22952195 0.92229064\nH 0.00000000 1.22952195 -0.92229064\nH 0.00000000 -1.22952195 -0.92229064", + "/data/structures/QUEST1/ammonia.xyz": "4\nAmmonia,^1A_1,CC3,aug-cc-pVTZ\nN 0.06775910 0.00000000 0.00000000\nH -0.31382291 0.46874559 -0.81189118\nH -0.31382291 -0.93749118 0.00000000\nH -0.31382291 0.46874559 0.81189118\n", + "/data/structures/QUEST1/ketene.xyz": "5\nKetene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.29547953\nC 0.00000000 0.00000000 0.01851350\nO 0.00000000 0.00000000 1.18357846\nH 0.00000000 0.93893013 -1.81881376\nH 0.00000000 -0.93893013 -1.81881376\n\n5\nKetene,^1A^\\prime,CC3,aug-cc-pVTZ\nC 1.08114240 0.00000000 -0.49243496\nC 0.00212157 0.00000000 0.44202910\nO -1.18382434 0.00000000 0.24863171\nH 0.86575253 0.00000000 -1.55412662\nH 2.09666784 0.00000000 -0.14102122\n", + "/data/structures/QUEST1/streptocyanine-c1.xyz": "8\nStreptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.42592856\nN 0.00000000 1.16113896 -0.17770068\nN 0.00000000 -1.16113896 -0.17770068\nH 0.00000000 0.00000000 1.50517557\nH 0.00000000 1.25403524 -1.18203359\nH 0.00000000 -1.25403524 -1.18203359\nH 0.00000000 2.00776527 0.36724478\nH 0.00000000 -2.00776527 0.36724478", + "/data/structures/QUEST1/carbon_monoxide.xyz": "2\nCarbon monoxide,^1\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.66116488\nO 0.00000000 0.00000000 0.47237899", + "/data/structures/QUEST1/methanimine.xyz": "5\nMethanimine,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.05660421 0.00000000 0.58786894\nN 0.05696070 0.00000000 -0.68622506\nH -0.84213766 0.00000000 1.20280208\nH 1.00795114 0.00000000 1.10806523\nH -0.89936939 0.00000000 -1.03833820\n", + "/data/structures/QUEST1/hydrogen_chloride.xyz": "2\nHydrogen chloride,^1\\Sigma^+,CC3,aug-cc-pVTZ\nCl 0.00000000 0.00000000 -0.01317536\nH 0.00000000 0.00000000 1.26199843", + "/data/structures/QUEST1/formaldehyde.xyz": "4\nFormaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60298508\nO 0.00000000 0.00000000 0.60539399\nH 0.00000000 0.93467313 -1.18217476\nH 0.00000000 -0.93467313 -1.18217476\n\n4\nFormaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.05261453 0.00000000 0.67243114\nO 0.01051633 0.00000000 -0.65237250\nH 0.22637595 0.93521292 1.15609813\nH 0.22637595 -0.93521292 1.15609813\n", + "/data/structures/QUEST1/formamide.xyz": "6\nFormamide,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.00096902 0.00000000 0.41970790\nO 1.20026470 0.00000000 0.23240841\nN -0.93604058 0.00000000 -0.56208803\nH -0.44521509 0.00000000 1.42281192\nH -0.64165073 0.00000000 -1.52189729\nH -1.91365033 0.00000000 -0.34413091", + "/data/structures/QUEST1/acetylene.xyz": "4\nAcetylene,^1\\Sigma_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.60351788\nC 0.00000000 0.00000000 -0.60351788\nH 0.00000000 0.00000000 1.66166429\nH 0.00000000 0.00000000 -1.66166429\n\n4\nAcetylene,^1A_u,CC3,aug-cc-pVTZ\nC 0.68564316 0.00000000 -0.00976886\nC -0.68564316 0.00000000 0.00976886\nH 1.28028433 0.00000000 0.90426692 \nH -1.28028433 0.00000000 -0.90426692\n\n4\nAcetylene,^1A_2,CC3,aug-cc-pVTZ\nC 0.00000000 0.67117931 -0.06205209\nC 0.00000000 -0.67117931 -0.06205209\nH 0.00000000 1.41439715 0.73888624\nH 0.00000000 -1.41439715 0.73888624", + "/data/structures/QUEST1/water.xyz": "3\nWater,^1A_1,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 -0.06990256\nH 0.00000000 0.75753241 0.51843495\nH 0.00000000 -0.75753241 0.51843495", + "/data/structures/QUEST1/dinitrogen.xyz": "2\nDinitrogen,^1\\Sigma_g,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 0.55038998\nN 0.00000000 0.00000000 -0.55038998", + "/data/structures/QUEST1/nitrosomethane.xyz": "6\nNitrosomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.94419297 0.00000000 -0.56740524\nN -0.00286683 0.00000000 0.57183096\nO 1.15791903 0.00000000 0.22993880\nH -0.40928669 0.00000000 -1.51564611\nH -1.57415127 0.88267715 -0.45733920\nH -1.57415127 -0.88267715 -0.45733920\n\n6\nNitrosomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.98589034 0.00000000 -0.56111355\nN 0.00337982 0.00000000 0.54265012\nO -1.20082518 0.00000000 0.25241483\nH 1.97171497 0.00000000 -0.11162916\nH 0.83869903 0.89412308 -1.16936112\nH 0.83869903 -0.89412308 -1.16936112", + "/data/structures/QUEST1/cyclopropene.xyz": "7\nCyclopropene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.88277808\nC 0.00000000 0.64836859 0.47986540\nC 0.00000000 -0.64836859 0.47986540\nH 0.91153656 0.00000000 -1.47048371\nH -0.91153656 0.00000000 -1.47048371\nH 0.00000000 1.57612532 1.01642650\nH 0.00000000 -1.57612532 1.01642650", + "/data/structures/QUEST1/diazomethane.xyz": "5\nDiazomethane,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.22149978\nN 0.00000000 0.00000000 0.07650786\nN 0.00000000 0.00000000 1.21670126\nH 0.00000000 0.95185857 -1.71597520\nH 0.00000000 -0.95185857 -1.71597520\n\n5\nDiazomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.95360965 0.00000000 -0.54711349\nN -0.00922733 0.00000000 0.44843717\nN -1.19172700 0.00000000 0.28594082 \nH 1.98060759 0.00000000 -0.23482722\nH 0.63562410 0.00000000 -1.57896028", + "/data/structures/QUEST1/hydrogen_sulfide.xyz": "3\nHydrogen sulfide,^1A_1,CC3,aug-cc-pVTZ\nS 0.00000000 0.00000000 -0.26652056\nH 0.00000000 0.96219289 0.66259489\nH 0.00000000 -0.96219289 0.66259489", + "/data/structures/QUEST1/acetaldehyde.xyz": "7\nAcetaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.00124094 0.00000000 0.46104598\nC -0.93054640 0.00000000 -0.71424991\nO 1.20624568 0.00000000 0.38083840\nH -0.49162964 0.00000000 1.44957198\nH -1.57671241 0.87868017 -0.66257994\nH -1.57671241 -0.87868017 -0.66257994\nH -0.37065389 0.00000000 -1.64609256", + "/data/structures/QUEST1/thioformaldehyde.xyz": "4\nThioformaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.10427274\nS 0.00000000 0.00000000 0.51463116\nH 0.00000000 0.91895736 -1.67756323\nH 0.00000000 -0.91895736 -1.67756323\n\n4\nThioformaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.16554829\nS 0.00000000 0.00000000 0.54355587\nH 0.00000000 0.93470789 -1.70347110\nH 0.00000000 -0.93470789 -1.70347110", + "/data/structures/QUEST5/naphthalene.xyz": "18\nNaphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70909494 0.00000000\nC 0.00000000 -0.70909494 0.00000000\nC 1.23710973 1.39618950 0.00000000\nC -1.23710973 1.39618950 0.00000000\nC 1.23710973 -1.39618950 0.00000000\nC -1.23710973 -1.39618950 0.00000000\nC 2.42344619 0.70691221 0.00000000\nC -2.42344619 0.70691221 0.00000000\nC 2.42344619 -0.70691221 0.00000000\nC -2.42344619 -0.70691221 0.00000000\nH 1.23239147 2.47628164 0.00000000\nH -1.23239147 2.47628164 0.00000000\nH 1.23239147 -2.47628164 0.00000000\nH -1.23239147 -2.47628164 0.00000000\nH 3.35966148 1.24119417 0.00000000\nH -3.35966148 1.24119417 0.00000000\nH 3.35966148 -1.24119417 0.00000000\nH -3.35966148 -1.24119417 0.00000000", + "/data/structures/QUEST5/nitroxyl.xyz": "3\nNitroxyl,^1A^\\prime,CC3,aug-cc-pVTZ\nO 0.11165478 0.00000000 1.14017824\nN -0.23694895 0.00000000 -0.01899356\nH 0.62529418 0.00000000 -0.62118467", + "/data/structures/QUEST5/maleimide.xyz": "10\nMaleimide,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.15016879 0.13317038\nC 0.00000000 -1.15016879 0.13317038\nC 0.00000000 0.66791856 -1.28160874\nC 0.00000000 -0.66791856 -1.28160874\nN 0.00000000 0.00000000 0.91200910\nO 0.00000000 2.28979857 0.53524897\nO 0.00000000 -2.28979857 0.53524897\nH 0.00000000 0.00000000 1.91671213\nH 0.00000000 1.34909216 -2.11477390\nH 0.00000000 -1.34909216 -2.11477390", + "/data/structures/QUEST5/aza-naphthalene.xyz": "14\nAza-naphthalene,^1A_g,CC3/cc-pVTZ\nC 0.00000000 0.70770032 0.00000000\nC 0.00000000 -0.70770032 0.00000000\nC 2.25666080 0.70974464 0.00000000\nC -2.25666080 0.70974464 0.00000000\nC 2.25666080 -0.70974464 0.00000000\nC -2.25666080 -0.70974464 0.00000000\nN 1.15520116 1.42251481 0.00000000\nN -1.15520116 1.42251481 0.00000000\nN 1.15520116 -1.42251481 0.00000000\nN -1.15520116 -1.42251481 0.00000000\nH 3.19442032 1.24604053 0.00000000\nH -3.19442032 1.24604053 0.00000000\nH 3.19442032 -1.24604053 0.00000000\nH -3.19442032 -1.24604053 0.00000000", + "/data/structures/QUEST5/cyclopentadienethione.xyz": "10\nCyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.28955986\nC 0.00000000 1.18215089 -0.59082034\nC 0.00000000 -1.18215089 -0.59082034\nC 0.00000000 0.74411969 -1.86472487\nC 0.00000000 -0.74411969 -1.86472487\nS 0.00000000 0.00000000 1.92262669\nH 0.00000000 2.19382547 -0.22612803 \nH 0.00000000 -2.19382547 -0.22612803 \nH 0.00000000 1.34987932 -2.75652754\nH 0.00000000 -1.34987932 -2.75652754", + "/data/structures/QUEST5/thioacrolein.xyz": "8\nThioacrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC 2.26325482 0.00000000 -0.46737002\nC 0.93372806 0.00000000 -0.65617151\nC 0.00471961 0.00000000 0.45188177\nS -1.62198503 0.00000000 0.30987938\nH 2.95091478 0.00000000 -1.29950822\nH 2.68266516 0.00000000 0.52991541\nH 0.51127228 0.00000000 -1.65069059\nH 0.46096733 0.00000000 1.43807578", + "/data/structures/QUEST5/diazirine.xyz": "5\nDiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.0000000000 0.0000000000 -0.1412696719\nH 0.0000000000 0.9307745323 -0.6806090886\nH 0.0000000000 -0.9307745323 -0.6806090886\nN 0.6141530166 0.0000000000 1.2022006973\nN 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0.21008686 0.00000000\nH 0.60756424 1.42510016 0.00000000\nH -0.60756424 -1.42510016 0.00000000\nH 1.85721281 -1.36229600 0.00000000\nH -1.85721281 1.36229600 0.00000000\nH 3.06377334 1.49139201 0.00000000\nH -3.06377334 -1.49139201 0.00000000\nH 4.35256837 -1.28854704 0.00000000\nH -4.35256837 1.28854704 0.00000000\nH 5.21370282 0.34408654 0.00000000\nH -5.21370282 -0.34408654 0.00000000", + "/data/structures/QUEST5/cyclopentadienone.xyz": "10\nCyclopentadienone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.76853878\nC 0.00000000 1.19974276 -0.13448057\nC 0.00000000 -1.19974276 -0.13448057\nC 0.00000000 0.74909075 -1.39624830\nC 0.00000000 -0.74909075 -1.39624830\nO 0.00000000 0.00000000 1.98144505\nH 0.00000000 2.21416694 0.22305399\nH 0.00000000 -2.21416694 0.22305399\nH 0.00000000 1.34284493 -2.29584273\nH 0.00000000 -1.34284493 -2.29584273", + "/data/structures/QUEST5/streptocyanine-c5.xyz": "16\nStreptocyanine-C5,^1A_1,CC3/cc-pVTZ\nC 0.00000000 0.00000000 0.24795892\nC 0.00000000 1.23531029 -0.38408683\nC 0.00000000 -1.23531029 -0.38408683\nC 0.00000000 2.38992520 0.37451764\nC 0.00000000 -2.38992520 0.37451764\nN 0.00000000 3.62239341 -0.10342271\nN 0.00000000 -3.62239341 -0.10342271\nH 0.00000000 0.00000000 1.33181441\nH 0.00000000 1.29625530 -1.46127206\nH 0.00000000 -1.29625530 -1.46127206\nH 0.00000000 2.31129176 1.45253262\nH 0.00000000 -2.31129176 1.45253262\nH 0.00000000 4.41659809 0.51113834\nH 0.00000000 -4.41659809 0.51113834\nH 0.00000000 3.80023786 -1.09357830\nH 0.00000000 -3.80023786 -1.09357830", + "/data/structures/QUEST5/streptocyanine-c3.xyz": "12\nStreptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.34618316 \nC 0.00000000 1.18691749 -0.36461007\nC 0.00000000 -1.18691749 -0.36461007\nN 0.00000000 2.39335839 0.16339289\nN 0.00000000 -2.39335839 0.16339289\nH 0.00000000 0.00000000 1.42697001\nH 0.00000000 1.15616841 -1.44693238\nH 0.00000000 -1.15616841 -1.44693238\nH 0.00000000 3.21450444 -0.41770640\nH 0.00000000 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0.00000000 -0.92783298 2.16226244", + "/data/structures/QUEST3/cyanoacetylene.xyz": "5\nCyanoacetylene,^1\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.90038216\nC 0.00000000 0.00000000 -0.69160236\nC 0.00000000 0.00000000 0.68200486\nN 0.00000000 0.00000000 1.84519972\nH 0.00000000 0.00000000 -2.96138090\n\n5\nCyanoacetylene,^1A^\\prime,aug-cc-pVTZ\nC 1.05523849 0.00000000 1.49112124\nC -0.03865253 0.00000000 0.70447126\nC -0.33671613 0.00000000 -0.60620783\nN -0.73955561 0.00000000 -1.72593604\nH 1.00940477 0.00000000 2.57857037", + "/data/structures/QUEST3/isobutene.xyz": "12\nIsobutene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.43296298\nC 0.00000000 0.00000000 0.09753414\nC 0.00000000 1.26946740 -0.70106844\nC 0.00000000 -1.26946740 -0.70106844\nH 0.00000000 0.92525791 1.99336457\nH 0.00000000 -0.92525791 1.99336457\nH 0.00000000 2.14791527 -0.05599757\nH 0.00000000 -2.14791527 -0.05599757\nH 0.87857701 1.31414761 -1.34985792\nH -0.87857701 1.31414761 -1.34985792\nH 0.87857701 -1.31414761 -1.34985792\nH -0.87857701 -1.31414761 -1.34985792", + "/data/structures/QUEST3/cyclopropenone.xyz": "6\nCyclopropenone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.67465769 -0.98919371\nC 0.00000000 -0.67465769 -0.98919371\nC 0.00000000 0.00000000 0.27419081\nO 0.00000000 0.00000000 1.47813364\nH 0.00000000 1.54938521 -1.61758804\nH 0.00000000 -1.54938521 -1.61758804", + "/data/structures/QUEST3/triazine.xyz": "9\nTriazine,^1A_1^\\prime,CC3,aug-cc-pVTZ\nC 0.00000000 -1.11875858 -0.64591557\nC 0.00000000 0.00000000 1.29183114\nC 0.00000000 1.11875858 -0.64591557\nN 0.00000000 -1.18866290 0.68627484\nN 0.00000000 1.18866290 0.68627484\nN 0.00000000 0.00000000 -1.37254969\nH 0.00000000 2.05477770 -1.18632646\nH 0.00000000 -2.05477770 -1.18632646\nH 0.00000000 0.00000000 2.37265291", + "/data/structures/QUEST3/acetone.xyz": "10\nAcetone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.09952607\nC 0.00000000 1.28064878 -0.69726875\nC 0.00000000 -1.28064878 -0.69726875\nO 0.00000000 0.00000000 1.31378347\nH 0.00000000 2.13623936 -0.02743854\nH 0.00000000 -2.13623936 -0.02743854\nH 0.87875832 1.31458483 -1.34408516\nH -0.87875832 1.31458483 -1.34408516 \nH 0.87875832 -1.31458483 -1.34408516\nH -0.87875832 -1.31458483 -1.34408516", + "/data/structures/QUEST3/thiopropynal.xyz": "6\nThiopropynal,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.00202635 0.00000000 -0.66279397\nC -1.20563726 0.00000000 0.08018483\nC -2.25593316 0.00000000 0.68554269\nS 1.49185792 0.00000000 -0.00438674\nH -0.12201234 0.00000000 -1.74026373\nH -3.16296081 0.00000000 1.23407793", + "/data/structures/QUEST3/propynal.xyz": "6\nPropynal,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.41302871 0.00000000 -0.73502918\nC -0.09458282 0.00000000 0.67642536\nC 0.12575216 0.00000000 1.86611591\nO 0.42410376 0.00000000 -1.61202369\nH -1.48546959 0.00000000 -0.96717057\nH 0.33881211 0.00000000 2.90440602", + "/data/structures/QUEST3/imidazole.xyz": "9\nImidazole,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.22047002 1.09013818 0.00000000\nC -0.80762172 -0.85908302 0.00000000 \nC 0.55119348 -1.02135132 0.00000000\nN -1.00726640 0.50226832 0.00000000\nN 1.18649703 0.20152884 0.00000000 \nH 0.34661972 2.15771096 0.00000000 \nH -1.89181141 0.97423200 0.00000000 \nH -1.62120791 -1.55873998 0.00000000 \nH 1.10425494 -1.94208619 0.00000000", + "/data/structures/QUEST3/acrolein.xyz": "8\nAcrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.59080028 -0.36168618 0.00000000 \nC 0.63844091 0.44299839 0.00000000 \nC 1.83535092 -0.15278741 0.00000000 \nO -1.71276891 0.10153431 0.00000000 \nH -0.42659017 -1.45390030 0.00000000\nH 0.52229692 1.51669338 0.00000000\nH 2.75664742 0.40981367 0.00000000\nH 1.91007339 -1.23298686 0.00000000", + "/data/structures/QUEST3/pyridazine.xyz": "10\nPyridazine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.68872866 -1.22532499\nC 0.00000000 -0.68872866 -1.22532499\nC 0.00000000 1.31909012 0.01859220\nC 0.00000000 -1.31909012 0.01859220\nN 0.00000000 0.66797114 1.18061915\nN 0.00000000 -0.66797114 1.18061915\nH 0.00000000 2.39613649 0.10212978\nH 0.00000000 -2.39613649 0.10212978\nH 0.00000000 1.26479437 -2.13770502\nH 0.00000000 -1.26479437 -2.13770502", + "/data/structures/QUEST3/cyanoformaldehyde.xyz": "5\nCyanoformaldehyde,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.48452250 0.00000000 -0.64836291\nC -0.00577977 0.00000000 0.73832485\nN 0.33957439 0.00000000 1.84587767\nO 0.26900027 0.00000000 -1.58931955\nH -1.57272638 0.00000000 -0.75442506", + "/data/structures/QUEST3/diacetylene.xyz": "6\nDiacetylene,^1\\Sigma_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.68500773\nC 0.00000000 0.00000000 -0.68500773\nC 0.00000000 0.00000000 1.89682740\nC 0.00000000 0.00000000 -1.89682740\nH 0.00000000 0.00000000 2.95779899\nH 0.00000000 0.00000000 -2.95779899", + "/data/structures/QUEST3/pyridine.xyz": "11\nPyridine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.40999871\nC 0.00000000 1.19326807 -0.69888375\nC 0.00000000 -1.19326807 -0.69888375\nC 0.00000000 1.13984027 0.69147391\nC 0.00000000 -1.13984027 0.69147391\nN 0.00000000 0.00000000 1.39056622\nH 0.00000000 0.00000000 -2.49052765\nH 0.00000000 2.14723447 -1.20454196\nH 0.00000000 -2.14723447 -1.20454196 \nH 0.00000000 2.05352021 1.27183287\nH 0.00000000 -2.05352021 1.27183287", + "/data/structures/QUEST3/pyrrole.xyz": "10\nPyrrole,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.12145687 0.33167012\nC 0.00000000 -1.12145687 0.33167012\nC 0.00000000 0.71210775 -0.98166028\nC 0.00000000 -0.71210775 -0.98166028\nN 0.00000000 0.00000000 1.11621673\nH 0.00000000 0.00000000 2.11807071\nH 0.00000000 2.10426476 0.76640842\nH 0.00000000 -2.10426476 0.76640842\nH 0.00000000 1.35853844 -1.84067536\nH 0.00000000 -1.35853844 -1.84067536", + "/data/structures/QUEST3/butadiene.xyz": "10\nButadiene,^1A_g,CC3,aug-cc-pVTZ\nC 0.60673471 0.00000000 0.39936380\nC -0.60673471 0.00000000 -0.39936380\nC 1.84223863 0.00000000 -0.11897388\nC -1.84223863 0.00000000 0.11897388 \nH 0.48033933 0.00000000 1.47579018 \nH -0.48033933 0.00000000 -1.47579018 \nH 1.99778057 0.00000000 -1.19009558 \nH -1.99778057 0.00000000 1.19009558 \nH 2.71819794 0.00000000 0.51257105 \nH -2.71819794 0.00000000 -0.51257105", + "/data/structures/QUEST3/benzene.xyz": "12\nBenzene,^1A_{1g},CC3,aug-cc-pVTZ\nC 0.00000000 1.39250319 0.00000000\nC -1.20594314 0.69625160 0.00000000\nC -1.20594314 -0.69625160 0.00000000\nC 0.00000000 -1.39250319 0.00000000\nC 1.20594314 -0.69625160 0.00000000\nC 1.20594314 0.69625160 0.00000000\nH -2.14171677 1.23652075 0.00000000\nH -2.14171677 -1.23652075 0.00000000\nH 0.00000000 -2.47304151 0.00000000\nH 2.14171677 -1.23652075 0.00000000\nH 2.14171677 1.23652075 0.00000000\nH 0.00000000 2.47304151 0.00000000", + "/data/structures/QUEST3/pyrimidine.xyz": "10\nPyrimidine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.27806007\nC 0.00000000 0.00000000 -1.37803506\nC 0.00000000 1.18150751 -0.65019687\nC 0.00000000 -1.18150751 -0.65019687\nN 0.00000000 1.19707397 0.68591814\nN 0.00000000 -1.19707397 0.68591814\nH 0.00000000 0.00000000 2.35896752\nH 0.00000000 0.00000000 -2.45602226\nH 0.00000000 2.14395798 -1.14488415\nH 0.00000000 -2.14395798 -1.14488415", + "/data/structures/QUEST3/cyanogen.xyz": "4\nCyanogen,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.69005726\nC 0.00000000 0.00000000 -0.69005726\nN 0.00000000 0.00000000 1.85097785\nN 0.00000000 0.00000000 -1.85097785\n\n4\nCyanogen,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.64974555\nC 0.00000000 0.00000000 -0.64974555\nN 0.00000000 0.00000000 1.88631863\nN 0.00000000 0.00000000 -1.88631863", + "/data/structures/QUEST3/pyrazine.xyz": "10\nPyrazine,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 1.12814594 0.69592552 \nC 0.00000000 -1.12814594 0.69592552 \nC 0.00000000 1.12814594 -0.69592552 \nC 0.00000000 -1.12814594 -0.69592552 \nN 0.00000000 0.00000000 1.41089287 \nN 0.00000000 0.00000000 -1.41089287 \nH 0.00000000 2.05718388 1.24480592 \nH 0.00000000 -2.05718388 1.24480592 \nH 0.00000000 2.05718388 -1.24480592 \nH 0.00000000 -2.05718388 -1.24480592", + "/data/structures/QUEST3/thioacetone.xyz": "10\nThioacetone,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.36235955\nC 0.00000000 1.26230829 1.16781524\nC 0.00000000 -1.26230829 1.16781524\nS 0.00000000 0.00000000 -1.26960357\nH 0.00000000 2.14109996 0.52965672\nH 0.00000000 -2.14109996 0.52965672\nH 0.87787737 1.28379569 1.81884557\nH -0.87787737 1.28379569 1.81884557\nH 0.87787737 -1.28379569 1.81884557\nH -0.87787737 -1.28379569 1.81884557", + "/data/structures/QUEST3/glyoxal.xyz": "6\nGlyoxal,^1A_g,CC3,aug-cc-pVTZ\nC 0.64221096 0.40132913 0.00000000\nC -0.64221096 -0.40132913 0.00000000 \nO 1.72290261 -0.13998423 0.00000000\nO -1.72290261 0.13998423 0.00000000 \nH 0.50872597 1.49166188 0.00000000\nH -0.50872597 -1.49166188 0.00000000", + "/data/structures/QUEST3/cyclopentadiene.xyz": "11\nCyclopentadiene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.23358114\nC 0.00000000 1.17587987 -0.30094937\nC 0.00000000 -1.17587987 -0.30094937\nC 0.00000000 0.73298691 0.97248442\nC 0.00000000 -0.73298691 0.97248442\nH 0.87912477 0.00000000 -1.88606325\nH -0.87912477 0.00000000 -1.88606325\nH 0.00000000 2.20428981 -0.62504626\nH 0.00000000 -2.20428981 -0.62504626\nH 0.00000000 1.34683318 1.85927632\nH 0.00000000 -1.34683318 1.85927632", + "/data/structures/QUEST3/cyclopropenethione.xyz": "6\nCyclopropenethione,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.66798433 -1.51647332\nC 0.00000000 -0.66798433 -1.51647332\nC 0.00000000 0.00000000 -0.26053106\nS 0.00000000 0.00000000 1.36433357\nH 0.00000000 1.57574861 -2.09085356\nH 0.00000000 -1.57574861 -2.09085356", + "/data/structures/QUEST3/furan.xyz": "9\nFuran,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.09204092 -0.31777753\nC 0.00000000 -1.09204092 -0.31777753\nC 0.00000000 0.71623383 0.98604985\nC 0.00000000 -0.71623383 0.98604985\nO 0.00000000 0.00000000 -1.13214994\nH 0.00000000 2.04440888 -0.81369302\nH 0.00000000 -2.04440888 -0.81369302\nH 0.00000000 1.37146217 1.83713421\nH 0.00000000 -1.37146217 1.83713421", + "/data/structures/QUEST3/tetrazine.xyz": "8\nTetrazine,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.26054332\nC 0.00000000 0.00000000 -1.26054332\nN 1.19421138 0.00000000 0.66133002\nN -1.19421138 0.00000000 0.66133002\nN 1.19421138 0.00000000 -0.66133002\nN -1.19421138 0.00000000 -0.66133002\nH 0.00000000 0.00000000 2.33817427\nH 0.00000000 0.00000000 -2.33817427", + "/data/structures/QUEST3/thiophene.xyz": "9\nThiophene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 1.23479556 -0.05216852\nC 0.00000000 -1.23479556 -0.05216852\nC 0.00000000 0.71106451 -1.31393498\nC 0.00000000 -0.71106451 -1.31393498\nS 0.00000000 0.00000000 1.14964115\nH 0.00000000 2.27031849 0.23589289\nH 0.00000000 -2.27031849 0.23589289\nH 0.00000000 1.31638150 -2.20544335\nH 0.00000000 -1.31638150 -2.20544335", + "/data/structures/QUEST4/hsif.xyz": "3\n\\ce{HSiF},^1A^\\prime,CC3,aug-cc-pVTZ\nSi -0.03406915 0.00000000 0.88506555\nF 1.19059667 0.00000000 -0.17953987\nH -1.15652752 0.00000000 -0.15212868", + "/data/structures/QUEST4/formylfluoride.xyz": "4\nFormylfluoride,^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.00283691 0.00000000 0.39858135\nO 1.15027151 0.00000000 0.11794170\nH -0.44369578 0.00000000 1.38983618\nF -0.97395764 0.00000000 -0.52586324", + "/data/structures/QUEST4/hpo.xyz": "3\n\\ce{HPO},^1A^\\prime,CC3,aug-cc-pVTZ\nH 0.16758321 0.00000000 0.07446965\nP -0.42637671 0.00000000 1.40304419\nO 0.75879350 0.00000000 2.32248616", + "/data/structures/QUEST4/h2po.xyz": "4\n\\ce{H2PO},^2A^\\prime,CC3,aug-cc-pVTZ\nP 0.00000000 0.46444181 -0.05297517\nO 0.00000000 -1.03672337 0.03017006\nH 1.10122600 1.08986752 0.57463978\nH -1.10122600 1.08986752 0.57463978", + "/data/structures/QUEST4/h2bo.xyz": "4\n\\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 0.62104383\nB 0.00000000 0.00000000 -0.67276117\nH 0.00000000 1.04973300 -1.25364516\nH 0.00000000 -1.04973300 -1.25364516", + "/data/structures/QUEST4/carbonylfluoride.xyz": "4\nCarbonylfluoride,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.16220675\nO 0.00000000 0.00000000 -1.33601124\nF 0.00000000 1.05970360 0.61386164\nF 0.00000000 -1.05970360 0.61386164", + "/data/structures/QUEST4/beh.xyz": "2\n\\ce{BeH},^2\\Sigma^+,CC3,aug-cc-pVTZ\nBe 0.00000000 0.00000000 0.13284452\nH 0.00000000 0.00000000 -1.18792348", + "/data/structures/QUEST4/hps.xyz": "3\n\\ce{HPS},^1A^\\prime,CC3,aug-cc-pVTZ\nH -1.35616985 0.00000000 1.25042461\nP 0.04823017 0.00000000 0.96611112\nS 0.04205367 0.00000000 -0.98309574", + "/data/structures/QUEST4/hco.xyz": "3\n\\ce{HCO},^2A^\\prime,CC3,aug-cc-pVTZ\nH 0.00000000 -1.34960560 0.73977971\nC 0.00000000 -0.62073003 -0.10078798\nO 0.00000000 0.55073296 0.02900217", + "/data/structures/QUEST4/cno.xyz": "3\n\\ce{CNO},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.32654521\nN 0.00000000 0.00000000 -0.11854721\nO 0.00000000 0.00000000 1.09900979", + "/data/structures/QUEST4/ph2.xyz": "3\n\\ce{PH2},^2B_1,CC3,aug-cc-pVTZ\nP 0.00000000 0.00000000 0.06047247\nH 0.00000000 1.01549100 -0.92925852\nH 0.00000000 -1.01549100 -0.92925852", + "/data/structures/QUEST4/cclf.xyz": "3\n\\ce{CClF},^1A^\\prime,CC3,aug-cc-pVTZ\nC 0.15756826 0.00000000 0.78301862\nF 1.14821011 0.00000000 -0.05593339\nCl -1.30577836 0.00000000 -0.17368824", + "/data/structures/QUEST4/con.xyz": "3\n\\ce{CON},CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.29152344\nO 0.00000000 0.00000000 -0.10824635\nN 0.00000000 0.00000000 1.23042072", + "/data/structures/QUEST4/bef.xyz": "2\n\\ce{BeF},^2\\Sigma^+,CC3,aug-cc-pVTZ\nBe 0.00000000 0.00000000 -0.94160200 \nF 0.00000000 0.00000000 0.41849000", + "/data/structures/QUEST4/silylidene.xyz": "4\nSilylidene,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.10883755\nSi 0.00000000 0.00000000 0.60851638\nH 0.00000000 0.90452009 -1.70868401\nH 0.00000000 -0.90452009 -1.70868401", + "/data/structures/QUEST4/no.xyz": "2\n\\ce{NO},^2\\Pi,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 -0.61265537\nO 0.00000000 0.00000000 0.53636163", + "/data/structures/QUEST4/nco.xyz": "3\n\\ce{NCO},^2\\Pi,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 -1.26655156\nC 0.00000000 0.00000000 -0.03830257\nO 0.00000000 0.00000000 1.13756443", + "/data/structures/QUEST4/hcp.xyz": "3\n\\ce{HCP},^1\\Sigma^+,CC3,aug-cc-pVTZ\nH 0.00000000 0.00000000 -2.13306279\nC 0.00000000 0.00000000 -1.06730620\nP 0.00000000 0.00000000 0.48367655", + "/data/structures/QUEST4/sicl2.xyz": "3\n\\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ\nSi 0.00000000 0.00000000 -0.94473119\nCl 0.00000000 1.61089231 0.37899364\nCl 0.00000000 -1.61089231 0.37899364", + "/data/structures/QUEST4/nitromethyl.xyz": "6\nNitromethyl,^2B_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -1.36748442\nN 0.00000000 0.00000000 0.04599858\nO 0.00000000 -1.09389200 0.60907358\nO 0.00000000 1.09389200 0.60907358\nH 0.00000000 0.96128400 -1.84479843\nH 0.00000000 -0.96128400 -1.84479843", + "/data/structures/QUEST4/f2bs.xyz": "4\n\\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ\nS 0.00000000 0.00000000 1.40211314\nB 0.00000000 0.00000000 -0.39374086\nF 0.00000000 1.13333500 -1.06571186\nF 0.00000000 -1.13333500 -1.06571186", + "/data/structures/QUEST4/h2ps.xyz": "4\n\\ce{H2PS},^2A^\\prime,CC3,aug-cc-pVTZ\nP 0.00000000 0.96307350 -0.05698841\nS 0.00000000 -1.02505786 0.01104311\nH 1.07826500 1.46018038 0.70055526\nH -1.07826500 1.46018038 0.70055526", + "/data/structures/QUEST4/co+.xyz": "2\n\\ce{CO+},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.63672810\nO 0.00000000 0.00000000 0.47769790", + "/data/structures/QUEST4/difluorodiazirine.xyz": "5\nDifluorodiazirine,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.08087430\nF 0.00000000 1.09051409 -0.83454859\nF 0.00000000 -1.09051409 -0.83454859\nN 0.63703539 0.00000000 1.16718935\nN -0.63703539 0.00000000 1.16718935", + "/data/structures/QUEST4/ch.xyz": "2\n\\ce{CH},^2\\Pi,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.08596945\nH 0.00000000 0.00000000 1.02362355", + "/data/structures/QUEST4/nh2.xyz": "3\n\\ce{NH2},^2B_1,CC3,aug-cc-pVTZ\nN 0.00000000 0.00000000 0.04231680\nH 0.00000000 0.42445251 -0.29398220\nH 0.00000000 -0.42445251 -0.29398220", + "/data/structures/QUEST4/f2bo.xyz": "4\n\\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 1.40369556\nB 0.00000000 0.00000000 0.04064956\nF 0.00000000 1.14531900 -0.60266944\nF 0.00000000 -1.14531900 -0.60266944", + "/data/structures/QUEST4/hccl.xyz": "3\n\\ce{HCCl},^1A^\\prime,CC3,aug-cc-pVTZ\nH -0.99521495 0.00000000 -0.07579894\nCl 1.20948440 0.00000000 -0.22892822\nC -0.21426945 0.00000000 0.69937099", + "/data/structures/QUEST4/bh2.xyz": "3\n\\ce{BH2},^2A_1,CC3,aug-cc-pVTZ\nB 0.00000000 0.00000000 0.07929680\nH 0.00000000 1.06427600 -0.43311221\nH 0.00000000 -1.06427600 -0.43311221", + "/data/structures/QUEST4/ccl2.xyz": "3\n\\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.85155553\nCl 0.00000000 1.40422788 0.14606856\nCl 0.00000000 -1.40422788 0.14606856", + "/data/structures/QUEST4/vinyl.xyz": "5\nVinyl,^2A^{\\prime\\prime},CC3,aug-cc-pVTZ\nC 0.00000000 0.61791845 -0.02277127\nC 0.00000000 -0.68764125 0.08366330\nH 0.00000000 1.26171515 0.84563482\nH 0.00000000 1.10470574 -0.99484421\nH 0.00000000 -1.53624338 -0.57582160", + "/data/structures/QUEST4/cf2.xyz": "3\n\\ce{CF2},^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60416558\nF 0.00000000 1.03089339 0.19110948\nF 0.00000000 -1.03089339 0.19110948", + "/data/structures/QUEST4/cn.xyz": "2\n\\ce{CN},^2\\Sigma^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.62947686\nN 0.00000000 0.00000000 0.53943315", + "/data/structures/QUEST4/hoc.xyz": "3\n\\ce{HOC},^2A^\\prime,CC3,aug-cc-pVTZ\nH 0.00000000 0.96311826 0.79827222\nO 0.00000000 0.51048596 -0.06819948\nC 0.00000000 -0.76131950 0.02386051", + "/data/structures/QUEST4/allyl.xyz": "8\nAllyl,^2A_2,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.43948555\nC 0.00000000 1.22230000 -0.20491245\nC 0.00000000 -1.22230000 -0.20491245\nH 0.00000000 0.00000000 1.52163355\nH 0.00000000 2.14865500 0.34693155\nH 0.00000000 -2.14865500 0.34693155\nH 0.00000000 1.27563400 -1.28433045\nH 0.00000000 -1.27563400 -1.28433045", + "/data/structures/QUEST4/hcf.xyz": "3\n\\ce{HCF},^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.07176217 0.00000000 0.63710012\nF 0.98159185 0.00000000 -0.14610981\nH -0.90982968 0.00000000 -0.09634648", + "/data/structures/QUEST4/oh.xyz": "2\n\\ce{OH},^2\\Pi,CC3,aug-cc-pVTZ\nO 0.00000000 0.00000000 -0.05749385\nH 0.00000000 0.00000000 0.91246915", + "/data/structures/QUEST4/ch3.xyz": "4\n\\ce{CH3},^2A_2^{\\prime\\prime},CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.00000000\nH 0.00000000 0.00000000 1.07623800\nH 0.00000000 0.93205000 -0.53811900\nH 0.00000000 -0.93205000 -0.53811900", + "/data/structures/QUEST2/carbon_trimer.xyz": "3\nCarbon trimer,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.00000000 1.29831307\nC 0.00000000 0.00000000 -1.29831307", + "/data/structures/QUEST2/ethylene.xyz": "6\nEthylene,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.66690396 0.00000000\nC 0.00000000 -0.66690396 0.00000000\nH 0.00000000 1.22952195 0.92229064\nH 0.00000000 -1.22952195 0.92229064\nH 0.00000000 1.22952195 -0.92229064\nH 0.00000000 -1.22952195 -0.92229064", + "/data/structures/QUEST2/nitroxyl.xyz": "3\nNitroxyl,^1A^\\prime,CC3,aug-cc-pVTZ\nO 0.11165478 0.00000000 1.14017824\nN -0.23694895 0.00000000 -0.01899356\nH 0.62529418 0.00000000 -0.62118467", + "/data/structures/QUEST2/beryllium.xyz": "1\nBeryllium,^1S\nBe 0.00000000 0.00000000 0.00000000\n", + "/data/structures/QUEST2/acrolein.xyz": "8\nAcrolein,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.59080028 -0.36168618 0.00000000\nC 0.63844091 0.44299839 0.00000000\nC 1.83535092 -0.15278741 0.00000000\nO -1.71276891 0.10153431 0.00000000\nH -0.42659017 -1.45390030 0.00000000\nH 0.52229692 1.51669338 0.00000000\nH 2.75664742 0.40981367 0.00000000\nH 1.91007339 -1.23298686 0.00000000", + "/data/structures/QUEST2/carbon_dimer.xyz": "2\nCarbon dimer,^1\\Sigma_g^+,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 0.62402126\nC 0.00000000 0.00000000 -0.62402126", + "/data/structures/QUEST2/formaldehyde.xyz": "4\nFormaldehyde,^1A_1,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 -0.60298508\nO 0.00000000 0.00000000 0.60539399\nH 0.00000000 0.93467313 -1.18217476\nH 0.00000000 -0.93467313 -1.18217476", + "/data/structures/QUEST2/hexatriene.xyz": "14\nHexatriene,^1A_g,CCSD(T),aug-cc-pVTZ\nC -0.0001310 0.6729979 0.0000000\nC 0.0001310 -0.6729979 0.0000000\nC 1.2017199 1.4805689 0.0000000\nC -1.2017199 -1.4805689 0.0000000\nC 1.2017199 2.8212388 0.0000000\nC -1.2017199 -2.8212388 0.0000000\nH -0.9492399 1.2000629 0.0000000\nH 0.9492399 -1.2000629 0.0000000\nH 2.1457369 0.9483699 0.0000000\nH -2.1457369 -0.9483699 0.0000000\nH 0.2740430 3.3784027 0.0000000\nH -0.2740430 -3.3784027 0.0000000\nH 2.1225609 3.3850807 0.0000000\nH -2.1225609 -3.3850807 0.0000000", + "/data/structures/QUEST2/butadiene.xyz": "10\nButadiene,^1A_g,CC3,aug-cc-pVTZ\nC 0.60673471 0.00000000 0.39936380\nC -0.60673471 0.00000000 -0.39936380\nC 1.84223863 0.00000000 -0.11897388\nC -1.84223863 0.00000000 0.11897388\nH 0.48033933 0.00000000 1.47579018\nH -0.48033933 0.00000000 -1.47579018\nH 1.99778057 0.00000000 -1.19009558\nH -1.99778057 0.00000000 1.19009558\nH 2.71819794 0.00000000 0.51257105\nH -2.71819794 0.00000000 -0.51257105", + "/data/structures/QUEST2/benzene.xyz": "12\nBenzene,^1A_{1g},CC3,aug-cc-pVTZ\nC 0.00000000 1.39250319 0.00000000\nC -1.20594314 0.69625160 0.00000000\nC -1.20594314 -0.69625160 0.00000000\nC 0.00000000 -1.39250319 0.00000000\nC 1.20594314 -0.69625160 0.00000000\nC 1.20594314 0.69625160 0.00000000\nH -2.14171677 1.23652075 0.00000000\nH -2.14171677 -1.23652075 0.00000000\nH 0.00000000 -2.47304151 0.00000000\nH 2.14171677 -1.23652075 0.00000000\nH 2.14171677 1.23652075 0.00000000\nH 0.00000000 2.47304151 0.00000000", + "/data/structures/QUEST2/pyrazine.xyz": "10\nPyrazine,^1A_g,CC3,aug-cc-pVTZ\nN -1.41089287 0.00000000 0.00000000\nN 1.41089287 0.00000000 0.00000000\nC -0.69592552 1.12814594 0.00000000\nC -0.69592552 -1.12814594 0.00000000\nC 0.69592552 1.12814594 0.00000000\nC 0.69592552 -1.12814594 0.00000000\nH -1.24480592 2.05718388 0.00000000\nH -1.24480592 -2.05718388 0.00000000\nH 1.24480592 2.05718388 0.00000000\nH 1.24480592 -2.05718388 0.00000000", + "/data/structures/QUEST2/glyoxal.xyz": "6\nGlyoxal,^1A_g,CC3,aug-cc-pVTZ\nC 0.64221096 0.40132913 0.00000000\nC -0.64221096 -0.40132913 0.00000000\nO 1.72290261 -0.13998423 0.00000000\nO -1.72290261 0.13998423 0.00000000\nH 0.50872597 1.49166188 0.00000000\nH -0.50872597 -1.49166188 0.00000000", + "/data/structures/QUEST2/nitrosomethane.xyz": "6\nNitrosomethane,^1A^\\prime,CC3,aug-cc-pVTZ\nC -0.94419297 0.00000000 -0.56740524\nN -0.00286683 0.00000000 0.57183096\nO 1.15791903 0.00000000 0.22993880\nH -0.40928669 0.00000000 -1.51564611\nH -1.57415127 0.88267715 -0.45733920\nH -1.57415127 -0.88267715 -0.45733920", + "/data/structures/QUEST2/tetrazine.xyz": "8\nTetrazine,^1A_g,CC3,aug-cc-pVTZ\nC 0.00000000 0.00000000 1.26054332\nC 0.00000000 0.00000000 -1.26054332\nN 0.00000000 1.19421138 0.66133002\nN 0.00000000 -1.19421138 0.66133002\nN 0.00000000 1.19421138 -0.66133002\nN 0.00000000 -1.19421138 -0.66133002\nH 0.00000000 0.00000000 2.33817427\nH 0.00000000 0.00000000 -2.33817427", + "/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/benzene_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/data/abs/cf2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.93 _ _ false\n", + "/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.87 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/data/abs/cyanogen_exp.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 5.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 5.99 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.13 _ _ false\n", + "/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.57 _ _ false\n", + "/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", + "/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n", + "/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", + "/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.80 _ _ false\n", + "/data/abs/formamide_CC3_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.78 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/data/abs/cyanogen_CC3_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", + "/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.88 _ _ false\n", + "/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.29 _ _ false\n", + "/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n", + "/data/abs/hcp_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n", + "/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", + "/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n", + "/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/water_CC3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.17 28 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 72 _ false\n", + "/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/data/abs/hcf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n", + "/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.77 _ _ false\n", + "/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/data/abs/hcf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/thioacetone_CC3_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", + "/data/abs/ammonia_FCI_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.96 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.96 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 97.6 _ false\n", + "/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ true\n", + "/data/abs/hpo_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/propynal_FCI_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.62 _ _ false\n", + "/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.73 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", + "/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n", + "/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n", + "/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n", + "/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.97 _ _ false\n", + "/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.62 _ _ false\n", + "/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 98.4 _ false\n", + "/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.53 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 98.7 _ false\n", + "/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", + "/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", + "/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.86 _ _ false\n", + "/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n", + "/data/abs/thiophene_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n", + "/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 91.9 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", + "/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.53 _ _ false\n", + "/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 5.02 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 6.00 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.29 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.65 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.91 10.0 _ true\n", + "/data/abs/methylenecyclopropene_exp.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n", + "/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.01 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", + "/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.49 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", + "/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.61 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n", + "/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.46 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ false\n", + "/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", + "/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.68 _ _ false\n", + "/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", + "/data/abs/ccl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.42 _ _ false\n", + "/data/abs/hcp_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n", + "/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/imidazole_CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.48 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.69 _ _ false\n", + "/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.48 _ _ false\n", + "/data/abs/hpo_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.29 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.22 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.91 _ _ false\n", + "/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.53 _ _ false\n", + "/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.92 _ _ false\n", + "/data/abs/cyclopropene_CC3_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.61 _ _ false\n", + "/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n", + "/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.32 _ _ false\n", + "/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.97 _ _ false\n", + "/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.31 _ _ false\n", + "/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.33 _ _ false\n", + "/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.03 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.80 97.2 _ false\n", + "/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", + "/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", + "/data/abs/cclf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.65 _ _ false\n", + "/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", + "/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.75 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n", + "/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ false\n", + "/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/data/abs/acetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", + "/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n", + "/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", + "/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n", + "/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.75 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/data/abs/acetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/pyridine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/data/abs/glyoxal_TBE(Full)_CBS.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 0.5 _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.78 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.50 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 98.8 _ false\n", + "/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.21 _ _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.62 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.35 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", + "/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", + "/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.96 _ _ false\n", + "/data/abs/hps_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", + "/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.04 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", + "/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.68 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.24 1 _ false\n", + "/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", + "/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n", + "/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.61 _ _ false\n", + "/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.49 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.01 _ _ false\n", + "/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n", + "/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/data/abs/hcp_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 14.35 _ _ false\n", + "/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.31 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", + "/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", + "/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 _ _ false\n", + "/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.78 _ _ false\n", + "/data/abs/hsif_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 _ _ false\n", + "/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.92 _ _ false\n", + "/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/data/abs/cyclopropenethione_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/data/abs/f2bs_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.99 _ _ false\n", + "/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", + "/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/hps_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/pyrrole_TBE(Full)_CBS.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.02 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.29 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.74 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 97.4 _ false\n", + "/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.92 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.50 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 48.0 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", + "/data/abs/butadiene_CCSDT_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.47 _ _ false\n", + "/data/abs/formamide_FCI_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.7 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.4 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.7 _ _ false\n", + "/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/acetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/hccl_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/cclf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", + "/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.81 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", + "/data/abs/glyoxal_FCI_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ false\n", + "/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/data/abs/hpo_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/ammonia_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", + "/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n", + "/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", + "/data/abs/acrolein_CC3_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.21 73 _ false\n", + "/data/abs/hpo_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.18 _ _ false\n", + "/data/abs/acrolein_exp.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.08 _ _ false\n", + "/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.57 _ _ false\n", + "/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.70 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.46 _ _ true\n", + "/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/cf2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 1 _ false\n", + "/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.37 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n", + "/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n", + "/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ true\n", + "/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n", + "/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.21 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 11.00 _ _ false\n", + "/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.89 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 7.00 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.21 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.67 _ _ false\n", + "/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.18 _ _ false\n", + "/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.28 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.49 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 98.6 _ false\n", + "/data/abs/hps_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ 0.001 false\n", + "/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n", + "/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", + "/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.70 _ _ false\n", + "/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.46 _ _ false\n", + "/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n", + "/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ false\n", + "/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.17 32 _ false\n", + "/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/data/abs/cyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n", + "/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/data/abs/silylidene_FCI_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 91.4 0.210 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.79 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.35 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.82 98.5 _ false\n", + "/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n", + "/data/abs/butadiene_TBE(Full)_CBS.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.35 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.54 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.37 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 97.9 _ false\n", + "/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", + "/data/abs/cf2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n", + "/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.78 _ _ false\n", + "/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.88 _ _ false\n", + "/data/abs/formamide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/data/abs/hps_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.91 _ _ false\n", + "/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 2.34 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 4.19 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 2.35 _ _ true\n", + "/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.35 _ _ false\n", + "/data/abs/bef_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.14 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.85 _ _ false\n", + "/data/abs/hpo_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.80 _ _ false\n", + "/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 91.0 0.000 false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.24 88.3 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.61 0.5 _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.57 83.9 _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.71 91.7 0.095 false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 97.6 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 97.4 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 98.5 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 98.8 _ false\n", + "/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.78 _ _ false\n", + "/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.21 _ _ false\n", + "/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.29 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.13 _ _ false\n", + "/data/abs/furan_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.53 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", + "/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.39 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", + "/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.58 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", + "/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.22 _ _ false\n", + "/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 4 _ false\n", + "/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", + "/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.05 _ _ false\n", + "/data/abs/nitrosomethane_TBE(Full)_CBS.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 2.5 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.42 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.9 _ false\n", + "/data/abs/acetone_FCI_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/data/abs/water_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.41 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.25 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.54 _ _ false\n", + "/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n", + "/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.46 _ _ false\n", + "/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n", + "/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.65 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.24 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.44 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.98 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", + "/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.34 _ _ false\n", + "/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.42 _ _ false\n", + "/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.61 _ _ false\n", + "/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", + "/data/abs/acetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.86 _ _ false\n", + "/data/abs/water_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.64 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/ketene_CC3_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.27 _ _ false\n", + "/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n", + "/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.32 _ _ false\n", + "/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.18 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", + "/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.35 _ _ false\n", + "/data/abs/ammonia_CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", + "/data/abs/thiophene_TBE(Full)_CBS.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.63 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.11 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.18 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.18 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.29 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.91 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.90 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 97.5 _ false\n", + "/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", + "/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.22 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.71 _ _ false\n", + "/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/pyrazine_CC3_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n", + "/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/data/abs/triazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.82 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.97 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n", + "/data/abs/no_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.13 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.30 _ _ false\n", + "/data/abs/hcf_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n", + "/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 73 _ false\n", + "/data/abs/cf2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.60 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.34 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/data/abs/benzene_TBE(Full)_CBS.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.10 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.16 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", + "/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/data/abs/diacetylene_FCI_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.52 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.84 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.94 _ _ false\n", + "/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.42 _ _ false\n", + "/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n", + "/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.25 0 _ false\n", + "/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.56 _ _ false\n", + "/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.27 _ _ false\n", + "/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 85.8 0.000 false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 90.3 0.067 false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 92.7 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 84.7 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 83.8 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 92.8 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 92.5 _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 90.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 91.9 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 90.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 87.5 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 71.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 97.7 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 96.6 _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 97.8 _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 96.8 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 97.3 _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 95.6 _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 95.2 _ true\n", + "/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/data/abs/pyridazine_CC3_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n", + "/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", + "/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.38 _ _ false\n", + "/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 98.4 _ false\n", + "/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/data/abs/ccl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.32 _ _ false\n", + "/data/abs/hsif_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", + "/data/abs/formaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", + "/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/pyridine_TBE(Full)_CBS.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.41 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.80 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.84 93.2 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.42 90.0 0.319 true\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 90.5 0.291 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.38 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", + "/data/abs/ammonia_FCI_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/hcp_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", + "/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n", + "/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n", + "/data/abs/ketene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n", + "/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.20 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.57 _ _ false\n", + "/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.86 _ _ false\n", + "/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.64 _ _ false\n", + "/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/data/abs/cyclopropene_exp.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.62 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.33 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.52 _ _ false\n", + "/data/abs/cyclopentadiene_exp.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) $>$ _ _ false\n", + "/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ true\n", + "/data/abs/methanimine_CC3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.97 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n", + "/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.6 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.7 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n", + "/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.74 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.87 _ _ false\n", + "/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", + "/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.29 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.80 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.01 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n", + "/data/abs/hoc_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.92 _ _ false\n", + "/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.82 _ _ false\n", + "/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", + "/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/cyclopropenone_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.70 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", + "/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n", + "/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 11.08 _ _ false\n", + "/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n", + "/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", + "/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", + "/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.57 _ _ false\n", + "/data/abs/diacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.58 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", + "/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n", + "/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.86 _ _ false\n", + "/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.20 _ _ false\n", + "/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", + "/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.60 _ _ false\n", + "/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n", + "/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.53 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n", + "/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/data/abs/silylidene_CCSDT_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/data/abs/hsif_CC3_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.09 _ _ false\n", + "/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n", + "/data/abs/water_FCI_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.68 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.46 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.02 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.58 _ _ false\n", + "/data/abs/nco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.80 _ _ false\n", + "/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n", + "/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n", + "/data/abs/methanimine_TBE(Full)_CBS.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 98.1 _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.42 20 _ false\n", + "/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.05 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.26 0 _ false\n", + "/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/data/abs/hccl_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", + "/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.22 _ _ false\n", + "/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.76 _ _ false\n", + "/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", + "/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/data/abs/ketene_exp.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.7 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.8 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.8 _ _ false\n", + "/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.56 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.54 _ _ false\n", + "/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.13 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", + "/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.12 _ _ false\n", + "/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 _ _ false\n", + "/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.95 _ _ false\n", + "/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", + "/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.22 _ _ false\n", + "/data/abs/thioacetone_exp.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.33 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.40 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.14 _ _ false\n", + "/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/hcf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.45 _ _ false\n", + "/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.74 _ _ false\n", + "/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.15 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.95 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.47 _ _ false\n", + "/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n", + "/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.96 _ _ false\n", + "/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.85 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.52 _ _ false\n", + "/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n", + "/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.84 _ _ false\n", + "/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.10 _ _ false\n", + "/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n", + "/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.62 _ _ false\n", + "/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.27 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.64 _ _ false\n", + "/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.21 _ _ false\n", + "/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/data/abs/imidazole_CC3_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/data/abs/hps_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/cyclopentadiene_TBE(Full)_CBS.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.38 97.9 _ false\n", + "/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 12.92 _ _ false\n", + "/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.27 _ _ false\n", + "/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.47 _ _ false\n", + "/data/abs/formamide_TBE_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 89.3 0.251 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.38 89.6 0.111 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.38 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", + "/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.58 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n", + "/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.89 _ _ false\n", + "/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.78 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.65 _ _ false\n", + "/data/abs/hcf_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/ammonia_TBE(Full)_CBS.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.66 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.65 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.19 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 98.2 _ false\n", + "/data/abs/methanimine_TBE_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 90.7 0.003 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 98.1 _ false\n", + "/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.10 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.23 0 _ false\n", + "/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.10 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.12 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.93 _ _ false\n", + "/data/abs/benzene_FCI_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n", + "/data/abs/hcf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n", + "/data/abs/hco_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.10 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", + "/data/abs/water_CC3_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.16 _ _ false\n", + "/data/abs/beryllium_TBE_CBS_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D double 7.06 34 _ false\n", + "/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.94 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n", + "/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n", + "/data/abs/cyclopropenethione_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.40 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.94 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.36 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", + "/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.34 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.76 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.22 _ _ false\n", + "/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/data/abs/diazomethane_TBE(Full)_CBS.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.13 90.1 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 93.8 0.016 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 91.4 0.210 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 98.0 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 98.5 _ false\n", + "/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.10 _ _ false\n", + "/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.22 4 _ false\n", + "/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.55 _ _ false\n", + "/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.51 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.00 _ _ false\n", + "/data/abs/silylidene_TBE(Full)_CBS.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n", + "/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.64 _ _ false\n", + "/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", + "/data/abs/triazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.78 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ false\n", + "/data/abs/triazine_exp.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.76 _ _ false\n", + "/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", + "/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.03 _ _ false\n", + "/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", + "/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", + "/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n", + "/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/sicl2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/data/abs/bh2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.18 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/data/abs/silylidene_CC3_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ 0.033 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n", + "/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.54 _ _ false\n", + "/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", + "/data/abs/ethylene_TBE_CBS_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 12.56 61 _ false\n", + "/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n", + "/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.91 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.85 _ _ false\n", + "/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/data/abs/acetone_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.46 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.47 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.51 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.62 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 98.7 _ false\n", + "/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n", + "/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/data/abs/furan_TBE(Full)_CBS.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.14 93.5 0.008 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.05 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 97.9 _ false\n", + "/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.79 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/silylidene_FCI_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/benzene_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", + "/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.21 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.38 _ _ false\n", + "/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.49 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n", + "/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n", + "/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/thiopropynal_CC3_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 _ _ false\n", + "/data/abs/diazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.75 _ _ false\n", + "/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.20 5 _ false\n", + "/data/abs/hpo_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.95 _ _ false\n", + "/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.46 _ _ false\n", + "/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.74 _ _ false\n", + "/data/abs/sicl2_TBE(Full)_CBS.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/data/abs/cyclopropenone_TBE(Full)_CBS.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.28 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.40 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.01 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.08 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.26 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.81 98.1 _ false\n", + "/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.62 _ _ true\n", + "/data/abs/vinyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.26 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.69 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.20 _ _ false\n", + "/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n", + "/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.97 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.02 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", + "/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/cf2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.76 _ _ false\n", + "/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 89.8 0.001 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 91.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.44 97.6 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 98.4 _ false\n", + "/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 91.2 0.004 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 6.12 3.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 7.10 49.9 0.131 true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 73.6 0.090 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 98.0 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 96.9 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 98.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 6.05 10.0 _ true\n", + "/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.38 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.49 _ _ false\n", + "/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.38 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.13 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n", + "/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ true\n", + "/data/abs/methanimine_FCI_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/diazomethane_exp.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.9 _ _ false\n", + "/data/abs/ketene_CC3_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/ch_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.11 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.61 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.45 _ _ false\n", + "/data/abs/methanimine_CC3_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.83 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.27 _ _ false\n", + "/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.88 _ _ false\n", + "/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.82 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.49 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ true\n", + "/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n", + "/data/abs/acetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/acetone_CC3_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/data/abs/cno_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.75 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.52 _ _ false\n", + "/data/abs/diazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 92.5 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.31 90.9 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.45 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.51 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.13 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 98.4 _ false\n", + "/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ false\n", + "/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.77 _ _ false\n", + "/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.16 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/data/abs/beh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", + "/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.25 _ _ false\n", + "/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.33 _ _ false\n", + "/data/abs/no_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.13 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.29 _ _ false\n", + "/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/diacetylene_CC3_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.57 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.83 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.93 _ _ false\n", + "/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.09 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.42 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.93 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.96 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.48 _ _ false\n", + "/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.73 _ _ false\n", + "/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n", + "/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", + "/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/ccl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 93.7 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 88.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 96.1 _ false\n", + "/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/data/abs/ammonia_CC3_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.33 _ _ false\n", + "/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.18 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.11 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.75 _ _ false\n", + "/data/abs/triazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.32 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.78 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.94 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 97.6 _ false\n", + "/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.24 _ _ false\n", + "/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", + "/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n", + "/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ true\n", + "/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n", + "/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/data/abs/bef_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", + "/data/abs/cclf_TBE(Full)_CBS.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 _ _ false\n", + "/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.80 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", + "/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n", + "/data/abs/imidazole_exp.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.2 _ _ true\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.4 _ _ true\n", + "/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.29 _ _ false\n", + "/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", + "/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.70 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.63 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 3.16 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.43 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 3.13 4.2 _ true\n", + "/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n", + "/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.77 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.51 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.02 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.55 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n", + "/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", + "/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n", + "/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.07 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", + "/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", + "/data/abs/hps_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/water_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.11 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.45 _ _ false\n", + "/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n", + "/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n", + "/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.38 _ _ false\n", + "/data/abs/ketene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/data/abs/ethylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.40 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) $^f$ _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) $^f$ _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) $^f$ _ _ false\n", + "/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.80 _ _ false\n", + "/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.24 _ _ false\n", + "/data/abs/cclf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ 0.007 false\n", + "/data/abs/silylidene_CC3_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.39 _ _ false\n", + "/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", + "/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n", + "/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.48 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.97 _ _ false\n", + "/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.18 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 91.5 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", + "/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.83 _ _ false\n", + "/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n", + "/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n", + "/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.19 _ _ false\n", + "/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", + "/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n", + "/data/abs/hcp_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 94.9 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 98.9 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 98.8 _ false\n", + "/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.81 _ _ false\n", + "/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.03 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.01 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", + "/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.51 _ _ false\n", + "/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.11 _ _ false\n", + "/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/data/abs/acetylene_CC3_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", + "/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.51 _ _ false\n", + "/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.51 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.03 _ _ false\n", + "/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.75 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 96.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 98.5 _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.82 97.3 _ false\n", + "/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.95 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", + "/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.26 _ _ false\n", + "/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.83 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n", + "/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n", + "/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.85 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.65 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.48 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n", + "/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/data/abs/silylidene_CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.85 _ _ false\n", + "/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.73 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.42 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.41 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", + "/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", + "/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/data/abs/cclf_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/methanimine_CC3_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.17 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/abs/carbon_monoxide_exp.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.78 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.4 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.15 _ _ false\n", + "/data/abs/ammonia_CCSDT_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", + "/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.81 _ _ false\n", + "/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/hsif_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.73 _ _ false\n", + "/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n", + "/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.23 29 _ false\n", + "/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n", + "/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", + "/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.92 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.58 _ _ false\n", + "/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/data/abs/butadiene_exp.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n", + "/data/abs/thiophene_CCSDT_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n", + "/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.40 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", + "/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.03 _ _ false\n", + "/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", + "/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/data/abs/ph2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.77 _ _ false\n", + "/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 4.33 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.5 _ false\n", + "/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n", + "/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", + "/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.59 _ _ false\n", + "/data/abs/cf2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n", + "/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", + "/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.55 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.36 _ _ false\n", + "/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ true\n", + "/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.12 _ _ false\n", + "/data/abs/hcp_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/hccl_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.26 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/data/abs/sicl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.66 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.22 1 _ false\n", + "/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.64 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ true\n", + "/data/abs/triazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.79 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/furan_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/data/abs/furan_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n", + "/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.24 _ _ false\n", + "/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n", + "/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.96 _ _ false\n", + "/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", + "/data/abs/pyrazine_exp.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.8 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.5 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.29 _ _ false\n", + "/data/abs/furan_exp.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n", + "/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.86 _ _ false\n", + "/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.45 _ _ false\n", + "/data/abs/water_CC3_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.29 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.47 _ _ false\n", + "/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/formaldehyde_CC3_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.54 _ _ false\n", + "/data/abs/hccl_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.91 _ _ false\n", + "/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/data/abs/pyridazine_exp.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.0 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.0 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.4 _ _ false\n", + "/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n", + "/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.91 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.10 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n", + "/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/data/abs/hcf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 95.4 _ false\n", + "/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.22 _ _ false\n", + "/data/abs/acetone_CCSDT_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/pyrazine_TBE(Full)_CBS.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 90.1 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 88.6 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 86.9 0.078 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 85.6 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.69 91.1 _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 84.2 _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 92.8 0.063 false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.24 93.8 _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.28 90.8 0.037 false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.47 91.4 0.128 false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.97 90.5 0.285 true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 97.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.36 98.5 _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 97.6 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 96.1 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.09 97.0 _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.28 97.0 _ false\n", + "/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", + "/data/abs/silylidene_CC3_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", + "/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", + "/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.77 67 _ false\n", + "/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n", + "/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/water_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.20 _ _ false\n", + "/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/data/abs/formamide_FCI_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.67 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.64 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n", + "/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", + "/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n", + "/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", + "/data/abs/diazomethane_CC3_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", + "/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.62 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.44 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.95 _ _ false\n", + "/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.88 _ _ false\n", + "/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.98 _ _ false\n", + "/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n", + "/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.94 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.59 _ _ false\n", + "/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.80 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.78 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n", + "/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.96 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.10 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.21 _ _ true\n", + "/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3p) 7.38 _ _ true\n", + "/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/data/abs/isobutene_CC3_aug-cc-pVQZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/data/abs/hps_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", + "/data/abs/hpo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 90.9 _ false\n", + "/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.91 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", + "/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.96 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 4.57 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.95 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.38 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.58 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 97.9 _ false\n", + "/data/abs/furan_TBE_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 93.8 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 93.0 0.163 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 92.4 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 93.9 0.038 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 93.6 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.24 93.5 0.008 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.20 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 97.9 _ false\n", + "/data/abs/diazomethane_CCSDT_6-31+G(d).dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n", + "/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.98 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.03 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.09 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.46 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.01 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.66 98.8 _ false\n", + "/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.80 _ _ false\n", + "/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n", + "/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/data/abs/acrolein_TBE_CBS_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime double 7.87 75 _ false\n", + "/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n", + "/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.68 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n", + "/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n", + "/data/abs/thioformaldehyde_TBE(Full)_CBS.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.20 89.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.99 92.3 0.012 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 90.8 0.178 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 97.7 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.9 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.76 97.6 _ false\n", + "/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.27 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.47 _ _ false\n", + "/data/abs/glyoxal_CCSDT_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.24 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/cn_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.34 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.22 _ _ false\n", + "/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/data/abs/diacetylene_exp.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 4.81 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 2.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 3.21 _ _ false\n", + "/data/abs/pyrazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.23 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.62 _ _ false\n", + "/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", + "/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.25 _ _ false\n", + "/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.86 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.00 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.54 _ _ false\n", + "/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.66 _ _ false\n", + "/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.32 _ _ false\n", + "/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.28 _ _ false\n", + "/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ true\n", + "/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.18 _ _ false\n", + "/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.99 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/data/abs/ethylene_CC3_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.82 4 _ false\n", + "/data/abs/hsif_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.49 _ _ false\n", + "/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.48 _ _ false\n", + "/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.97 _ _ false\n", + "/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", + "/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n", + "/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.79 _ _ false\n", + "/data/abs/hcf_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.11 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.44 _ _ false\n", + "/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.49 _ _ false\n", + "/data/abs/hps_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/nitrosomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.94 _ _ false\n", + "/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.80 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", + "/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.15 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/data/abs/cyclopropenone_exp.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.1 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.1 _ _ true\n", + "/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", + "/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.32 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.78 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 7.94 _ _ false\n", + "/data/abs/formamide_CCSDT_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n", + "/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.63 _ _ false\n", + "/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", + "/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.30 _ _ false\n", + "/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.59 _ _ false\n", + "/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.54 _ _ false\n", + "/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n", + "/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n", + "/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.37 _ _ false\n", + "/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/data/abs/hpo_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.88 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.32 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.74 2 _ false\n", + "/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.56 _ _ false\n", + "/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", + "/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.45 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.58 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.91 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.32 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n", + "/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n", + "/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.57 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.45 _ _ false\n", + "/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.90 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.47 _ _ false\n", + "/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n", + "/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.34 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.78 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.86 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", + "/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.94 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/ethylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.91 _ _ false\n", + "/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.80 _ _ false\n", + "/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.75 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ \n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 88.5 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 86.5 0.190 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 88.5 _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.53 87.3 _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 84.1 _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 82.6 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 83.1 _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 88.5 0.028 true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 85.3 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 84.8 _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 90.5 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 96.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 97.2 _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.75 97.7 _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 97.1 _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 48.0 _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 95.3 _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 96.6 _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 96.6 _ true\n", + "/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.93 _ _ false\n", + "/data/abs/propynal_TBE_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.47 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 98.3 _ false\n", + "/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.78 _ _ false\n", + "/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.62 _ _ false\n", + "/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.02 _ _ false\n", + "/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/data/abs/methanimine_CCSDT_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n", + "/data/abs/propynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.50 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 2.55 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.42 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.59 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.34 _ _ false\n", + "/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.43 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n", + "/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.36 _ _ false\n", + "/data/abs/ketene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n", + "/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.50 _ _ false\n", + "/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.4 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.6 _ _ false\n", + "/data/abs/silylidene_CCSDTQ_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", + "/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.59 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.28 _ _ false\n", + "/data/abs/hsif_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 93.1 _ false\n", + "/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/data/abs/glyoxal_CC3_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.50 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.25 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n", + "/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.18 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 4.58 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 5.47 _ _ false\n", + "/data/abs/formamide_CC3_6-31+G(d).dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", + "/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.97 _ _ false\n", + "/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.13 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.23 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.67 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.22 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.43 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.10 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.42 97.9 _ false\n", + "/data/abs/dinitrogen_TBE(Full)_CBS.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.33 92.6 _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.91 97.2 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 95.9 0.000 false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.30 92.2 _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.73 82.9 0.458 false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.95 92.8 0.296 false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.27 87.4 0.000 false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.74 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.03 98.4 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.88 99.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.65 98.8 _ false\n", + "/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n", + "/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.63 _ _ false\n", + "/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", + "/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.88 _ _ false\n", + "/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.39 _ _ false\n", + "/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.61 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.48 _ _ false\n", + "/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.66 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.85 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.75 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.54 _ _ false\n", + "/data/abs/co+_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.28 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.81 _ _ false\n", + "/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.06 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.47 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.38 _ _ false\n", + "/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.07 _ _ false\n", + "/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.27 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.93 _ _ false\n", + "/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.35 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.18 _ _ false\n", + "/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 1 _ false\n", + "/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/data/abs/imidazole_CC3_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.04 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", + "/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.65 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.08 75 _ false\n", + "/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.91 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.72 _ _ false\n", + "/data/abs/thiophene_CC3_6-31+G(d).dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.95 _ _ false\n", + "/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.14 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.48 _ _ false\n", + "/data/abs/formamide_CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", + "/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", + "/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.36 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.04 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.14 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.52 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.60 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.95 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", + "/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.08 _ _ false\n", + "/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.08 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.30 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.85 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/nitrosomethane_CC3_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.49 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.70 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.12 _ _ false\n", + "/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", + "/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/maleimide_TBE_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.20 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 96.1 _ false\n", + "/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/water_FCI_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", + "/data/abs/thiopropynal_TBE(Full)_CBS.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.04 87.5 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 97.2 _ false\n", + "/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/cclf_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.75 _ _ false\n", + "/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n", + "/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n", + "/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.30 _ _ false\n", + "/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n", + "/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 93.2 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.26 0.3 0.000 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.26 92.4 0.038 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.88 99.2 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 98.5 _ false\n", + "/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n", + "/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.34 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.28 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ false\n", + "/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.61 _ _ false\n", + "/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 85.4 0.011 false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.47 93.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 93.3 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 92.8 0.224 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.50 97.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 98.6 _ false\n", + "/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.02 _ _ false\n", + "/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n", + "/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.13 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.22 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", + "/data/abs/cyanoacetylene_TBE(Full)_CBS.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.79 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.05 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", + "/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", + "/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n", + "/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", + "/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n", + "/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.34 _ _ false\n", + "/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.57 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.45 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ true\n", + "/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.24 _ _ false\n", + "/data/abs/glyoxal_FCI_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.51 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n", + "/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.39 _ _ false\n", + "/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.24 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.68 _ _ false\n", + "/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n", + "/data/abs/formaldehyde_TBE(Full)_CBS.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 91.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.30 91.7 0.021 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.14 92.4 0.037 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.27 91.9 0.052 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 91.7 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.21 90.8 0.001 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 90.4 0.135 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.58 98.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 99.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.14 97.1 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.96 97.4 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.15 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.42 97.9 _ false\n", + "/data/abs/cyanoacetylene_exp.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 4.77 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 5.48 _ _ false\n", + "/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/data/abs/hexatriene_CC3_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.78 65 _ false\n", + "/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.82 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n", + "/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.23 0 _ false\n", + "/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", + "/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.00 _ _ false\n", + "/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.12 _ _ false\n", + "/data/abs/ketene_CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", + "/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.27 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.16 _ _ false\n", + "/data/abs/propynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/silylidene_CC3_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.56 _ _ false\n", + "/data/abs/isobutene_CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.28 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.60 _ _ false\n", + "/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.05 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.79 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", + "/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.70 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", + "/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.06 _ _ false\n", + "/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", + "/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.23 _ _ false\n", + "/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.31 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.91 _ _ false\n", + "/data/abs/benzene_TBE_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 86.3 _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 92.9 _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 92.8 _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 93.4 0.066 false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 92.8 _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 98.6 _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 97.1 _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 98.1 _ false\n", + "/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.43 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.67 _ _ false\n", + "/data/abs/formaldehyde_TBE_CBS_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 double 10.34 34 _ false\n", + "/data/abs/butadiene_FCI_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.55 _ _ false\n", + "/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.40 _ _ false\n", + "/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.28 0 _ false\n", + "/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.35 _ _ false\n", + "/data/abs/formaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", + "/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.85 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/hexatriene_TBE_CBS_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.75 67 _ false\n", + "/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 5.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.05 _ _ false\n", + "/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.19 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.27 _ _ false\n", + "/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.48 97.7 _ false\n", + "/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/data/abs/thiopropynal_CCSDT_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.70 _ _ false\n", + "/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.12 _ _ false\n", + "/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.22 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.00 _ _ false\n", + "/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.54 _ _ false\n", + "/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.26 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.22 _ _ false\n", + "/data/abs/beh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.49 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/data/abs/cno_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 1.61 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.49 _ _ false\n", + "/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n", + "/data/abs/carbon_trimer_TBE_CBS_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 5.23 1 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ double 5.86 1 _ false\n", + "/data/abs/diacetylene_TBE(Full)_CBS.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.13 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", + "/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.90 _ _ false\n", + "/data/abs/nitrosomethane_exp.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.97 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.39 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.93 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.13 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n", + "/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.17 _ _ false\n", + "/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.08 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", + "/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.25 _ _ true\n", + "/data/abs/acrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.72 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.08 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.18 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.54 92.7 _ true\n", + "/data/abs/ccl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.36 _ _ false\n", + "/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/data/abs/ethylene_exp.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.60 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 7.80 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.79 _ _ false\n", + "/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.84 _ _ false\n", + "/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.58 _ _ false\n", + "/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 93.1 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 91.4 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 93.3 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 98.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 98.4 _ false\n", + "/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.86 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.81 _ _ false\n", + "/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.99 _ _ false\n", + "/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.55 _ _ false\n", + "/data/abs/acrolein_CC3_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.81 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.49 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.69 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.45 _ _ false\n", + "/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.06 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.40 _ _ false\n", + "/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n", + "/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.51 _ _ false\n", + "/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.05 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.16 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.94 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.41 _ _ false\n", + "/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.59 _ _ false\n", + "/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.62 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.63 _ _ false\n", + "/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n", + "/data/abs/hps_CC3_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.57 _ _ false\n", + "/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 91.2 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.73 97.9 _ false\n", + "/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", + "/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.53 _ _ false\n", + "/data/abs/tetrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.64 0 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.35 5 _ false\n", + "/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.11 _ _ false\n", + "/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.53 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n", + "/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n", + "/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", + "/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.03 _ _ false\n", + "/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.12 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", + "/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.14 _ _ false\n", + "/data/abs/hcf_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n", + "/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.65 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/abs/ccl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.34 _ _ false\n", + "/data/abs/pyrazine_CC3_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.27 7 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.88 73 _ false\n", + "/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.51 _ _ false\n", + "/data/abs/acetaldehyde_exp.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/abs/ccl2_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.38 _ _ false\n", + "/data/abs/cclf_CC3_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.30 _ _ false\n", + "/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.17 _ _ false\n", + "/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n", + "/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.23 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.86 _ _ false\n", + "/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.69 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.31 _ _ false\n", + "/data/abs/acetylene_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/ccl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.29 _ _ false\n", + "/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.50 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.96 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.70 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.94 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.98 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.26 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.76 3 _ false\n", + "/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.57 15 _ false\n", + "/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.05 _ _ false\n", + "/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", + "/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n", + "/data/abs/thiophene_exp.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n", + "/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.22 _ _ false\n", + "/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.46 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.71 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.93 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.56 _ _ false\n", + "/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/data/abs/butadiene_CC3_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.73 74 _ false\n", + "/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.66 _ _ false\n", + "/data/abs/nco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.89 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 4.73 _ _ false\n", + "/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.80 _ _ false\n", + "/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.22 _ _ false\n", + "/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.19 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/glyoxal_CC3_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 0 _ false\n", + "/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/abs/formamide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.99 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.55 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", + "/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 94.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 94.0 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 98.5 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 98.2 _ false\n", + "/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n", + "/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n", + "/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", + "/data/abs/dinitrogen_exp.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.78 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.95 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.54 _ _ false\n", + "/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.34 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.28 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.17 _ _ false\n", + "/data/abs/triazine_CC3_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.12 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", + "/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.34 _ _ false\n", + "/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.0 _ _ false\n", + "/data/abs/glyoxal_TBE_CBS_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 5.54 1 _ false\n", + "/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.04 _ _ false\n", + "/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/data/abs/cclf_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 93.9 _ false\n", + "/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", + "/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.55 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n", + "/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", + "/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.43 _ _ false\n", + "/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", + "/data/abs/ch3_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.96 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.18 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n", + "/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.93 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.48 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/data/abs/hccl_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", + "/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.80 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.94 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n", + "/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.36 _ _ false\n", + "/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n", + "/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.92 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.93 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.74 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.68 76 _ false\n", + "/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", + "/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n", + "/data/abs/ccl2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.22 _ _ false\n", + "/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.70 _ _ false\n", + "/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", + "/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.06 _ _ false\n", + "/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.99 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n", + "/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n", + "/data/abs/diazirine_TBE_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 92.5 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.27 90.9 _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.44 93.5 0.000 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 93.8 0.132 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 98.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 98.8 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 98.3 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.81 98.4 _ false\n", + "/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", + "/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.85 _ _ false\n", + "/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.05 _ _ false\n", + "/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n", + "/data/abs/beryllium_FCI_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", + "/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.55 _ _ false\n", + "/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.80 _ _ false\n", + "/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.69 _ _ false\n", + "/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.23 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.74 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.42 _ _ false\n", + "/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n", + "/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n", + "/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.11 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.76 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.34 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ true\n", + "/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.50 _ _ false\n", + "/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.06 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.16 _ _ false\n", + "/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.48 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n", + "/data/abs/ammonia_CC3_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n", + "/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/sicl2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.27 _ _ false\n", + "/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 96.9 _ false\n", + "/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.65 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.75 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n", + "/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.33 _ _ false\n", + "/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.21 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.67 75 _ false\n", + "/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.40 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.81 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.60 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.20 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.86 _ _ false\n", + "/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.06 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.91 _ _ false\n", + "/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.84 _ _ false\n", + "/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.57 _ _ false\n", + "/data/abs/ammonia_FCI_aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.64 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/data/abs/nitroxyl_TBE_CBS_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.32 0 _ false\n", + "/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.17 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.34 _ _ false\n", + "/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.11 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/data/abs/benzene_CC3_aug-cc-pVQZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/nh2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", + "/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.63 _ _ false\n", + "/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", + "/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.67 75 _ false\n", + "/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", + "/data/abs/hcp_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/data/abs/carbon_dimer_TBE_CBS_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g double 2.06 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ double 2.40 0 _ false\n", + "/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/data/abs/dinitrogen_CCSDT_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.82 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n", + "/data/abs/ethylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", + "/data/abs/carbon_monoxide_TBE(Full)_CBS.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.48 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.80 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.55 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.28 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.37 98.0 _ false\n", + "/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n", + "/data/abs/cclf_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.43 _ _ false\n", + "/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.42 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n", + "/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/data/abs/silylidene_CC3_aug-cc-pV5Z.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.02 _ _ false\n", + "/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.47 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.28 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.89 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.53 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.83 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.11 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n", + "/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", + "/data/abs/ketene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.81 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/data/abs/hsif_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n", + "/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/ch_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 2.91 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.29 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 3.98 _ _ false\n", + "/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.75 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.25 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.63 _ _ false\n", + "/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n", + "/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.87 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.14 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.75 _ _ false\n", + "/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.82 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n", + "/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.45 _ _ false\n", + "/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.0 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.72 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.4 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.28 _ _ false\n", + "/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", + "/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.83 _ _ false\n", + "/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.58 _ _ false\n", + "/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.23 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.09 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/data/abs/formamide_CC3_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.62 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.40 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/pyridine_CC3_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.50 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/data/abs/hcp_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.88 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.77 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.69 _ _ false\n", + "/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.56 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.13 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.16 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.94 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n", + "/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.88 _ _ false\n", + "/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n", + "/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.03 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.18 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n", + "/data/abs/sicl2_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.59 _ _ false\n", + "/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.96 _ _ false\n", + "/data/abs/propynal_TBE(Full)_CBS.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 89.0 0.000 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.53 92.9 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.48 97.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 98.3 _ false\n", + "/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.74 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.57 _ _ false\n", + "/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.7 _ _ false\n", + "/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 3.04 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.01 _ _ false\n", + "/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", + "/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n", + "/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 _ _ false\n", + "/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.49 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.28 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 9.17 12 _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.69 71 _ false\n", + "/data/abs/acetone_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n", + "/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.65 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 7.20 1 _ false\n", + "/data/abs/isobutene_CC3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.53 _ _ false\n", + "/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.85 _ _ false\n", + "/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.81 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/data/abs/hydrogen_sulfide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", + "/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.06 _ _ false\n", + "/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.43 _ _ false\n", + "/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.39 _ _ false\n", + "/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n", + "/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 98.5 _ false\n", + "/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.57 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.79 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", + "/data/abs/glyoxal_exp.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.8 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.4 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.7 _ _ true\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.5 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.8 _ _ true\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ true\n", + "/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.60 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.30 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.11 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.44 _ _ false\n", + "/data/abs/hps_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n", + "/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.83 _ _ false\n", + "/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.26 _ _ false\n", + "/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.79 _ _ false\n", + "/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", + "/data/abs/triazine_CCSDT_6-31+G(d).dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.86 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.79 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n", + "/data/abs/ammonia_CC3_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.66 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.40 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.18 _ _ false\n", + "/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.44 _ _ false\n", + "/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.80 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.69 _ _ false\n", + "/data/abs/propynal_exp.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.99 _ _ false\n", + "/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/data/abs/hps_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.58 _ _ false\n", + "/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.69 _ _ false\n", + "/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.66 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.30 _ _ false\n", + "/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.28 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n", + "/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.86 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{PH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.78 _ _ false\n", + "/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.23 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.43 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.63 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.47 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.66 _ _ false\n", + "/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/acetaldehyde_TBE(Full)_CBS.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 97.9 _ false\n", + "/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", + "/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.79 85.3 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 84.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};double) 6.02 0.0 _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 88.6 _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 88.4 0.471 true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 79.8 0.001 true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 76.2 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 74.8 _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 83.5 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.20 86.6 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.56 96.0 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 95.6 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.14 97.7 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 97.9 _ false\n", + "/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.71 87.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 85.3 0.000 false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.40 1.1 0.000 true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 89.2 0.378 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};double) 5.89 51.7 0.003 true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.88 97.1 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 98.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.39 4.2 _ true\n", + "/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/data/abs/ethylene_FCI_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.38 _ _ false\n", + "/data/abs/carbonylfluoride_TBE(Full)_CBS.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", + "/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.63 _ _ false\n", + "/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n", + "/data/abs/isobutene_exp.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n", + "/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.85 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.97 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.19 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.65 _ _ false\n", + "/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.26 _ _ false\n", + "/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.53 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.14 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.49 _ _ false\n", + "/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 _ _ false\n", + "/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/maleimide_CC2_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n", + "/data/abs/ammonia_CC3_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", + "/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.92 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n", + "/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.71 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.79 _ _ false\n", + "/data/abs/sicl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.52 _ _ false\n", + "/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", + "/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.84 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 6.03 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", + "/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.74 _ _ false\n", + "/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.38 _ _ false\n", + "/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n", + "/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/data/abs/hps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 90.3 _ false\n", + "/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.85 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.38 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.70 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.88 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.09 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", + "/data/abs/acetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.47 _ _ false\n", + "/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.48 _ _ false\n", + "/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n", + "/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.75 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.40 _ _ false\n", + "/data/abs/co+_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.33 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 5.76 _ _ false\n", + "/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", + "/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n", + "/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", + "/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.02 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.00 _ _ false\n", + "/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.98 _ _ false\n", + "/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.61 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.27 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.96 _ _ false\n", + "/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", + "/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n", + "/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.69 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.61 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.15 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.20 97.0 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.51 5.7 _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 96.6 _ false\n", + "/data/abs/water_CCSDTQ_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.74 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.17 _ _ false\n", + "/data/abs/hydrogen_chloride_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", + "/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.78 _ _ false\n", + "/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.93 _ _ false\n", + "/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.35 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.80 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.32 _ _ false\n", + "/data/abs/sicl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ 0.031 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/data/abs/thioacetone_CCSDT_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.64 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.59 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.95 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n", + "/data/abs/sicl2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.51 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.61 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", + "/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n", + "/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.12 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.59 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.04 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.00 _ _ false\n", + "/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.71 _ _ false\n", + "/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.03 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.24 0 _ false\n", + "/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n", + "/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.81 _ _ false\n", + "/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.03 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.31 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ true\n", + "/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.99 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", + "/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.51 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.91 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.38 _ _ false\n", + "/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.76 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n", + "/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.86 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.28 _ _ false\n", + "/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.81 _ _ false\n", + "/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", + "/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 _ _ false\n", + "/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.29 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.51 _ _ false\n", + "/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n", + "/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.88 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/imidazole_TBE_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.73 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.66 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", + "/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ false\n", + "/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", + "/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n", + "/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.46 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.05 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.58 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.79 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.77 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.56 _ _ false\n", + "/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.17 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.52 _ _ false\n", + "/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n", + "/data/abs/ethylene_CCSDT_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.73 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.22 _ _ false\n", + "/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.44 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.45 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n", + "/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/data/abs/dinitrogen_CC3_6-31+G(d).dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.51 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.85 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 _ _ false\n", + "/data/abs/hcp_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n", + "/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.69 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.86 _ _ false\n", + "/data/abs/acetaldehyde_CC3_6-31+G(d).dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.32 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.52 _ _ false\n", + "/data/abs/hsif_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.62 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.96 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.81 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n", + "/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.89 _ _ false\n", + "/data/abs/propynal_CCSDT_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.47 _ _ false\n", + "/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", + "/data/abs/cyclopropenone_FCI_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", + "/data/abs/pyridine_exp.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.22 _ _ false\n", + "/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.09 _ _ false\n", + "/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.69 _ _ false\n", + "/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Formamide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", + "/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", + "/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.64 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitromethyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 B_2 _ 2.05 _ _ false\n 1 2 B_1 1 2 A_2 _ 2.38 _ _ false\n 1 2 B_1 1 2 A_1 _ 2.56 _ _ false\n 1 2 B_1 2 2 B_1 _ 5.35 _ _ false\n", + "/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.64 _ _ false\n", + "/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.00 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", + "/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n", + "/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.48 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 9.68 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 10.41 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.19 _ _ false\n", + "/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.04 _ _ false\n", + "/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.95 _ _ false\n", + "/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/hpo_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.21 _ _ false\n", + "/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n", + "/data/abs/pyridazine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.27 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n", + "/data/abs/acrolein_TBE(Full)_CBS.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 87.6 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 91.2 0.344 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.74 79.4 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.12 89.4 0.109 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 97.0 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.95 98.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 98.4 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.55 92.7 _ true\n", + "/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/abs/cyclopentadiene_CC3_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.64 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.30 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.86 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.39 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.36 _ _ false\n", + "/data/abs/pyridine_CCSDT_6-31+G(d).dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.79 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.43 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 87.2 0.755 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 98.0 _ false\n", + "/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.25 _ _ false\n", + "/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.44 72 _ false\n", + "/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 88.7 0.347 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.52 98.3 _ false\n", + "/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.71 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.79 _ _ false\n", + "/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/data/abs/hcp_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n", + "/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH3}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2^{\\prime\\prime} 1 2 A_1^\\prime _ 5.87 _ _ false\n 1 2 A_2^{\\prime\\prime} 1 2 E^\\prime _ 6.98 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 E^\\prime _ 7.20 _ _ false\n 1 2 A_2^{\\prime\\prime} 2 2 A_2^{\\prime\\prime} _ 7.66 _ _ false\n", + "/data/abs/ketene_TBE(Full)_CBS.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.06 93.9 0.035 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.85 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.14 94.4 _ false\n", + "/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.20 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.86 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.77 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.02 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.11 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.73 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.78 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.49 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 _ _ false\n", + "/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.86 94.3 0.056 false\n", + "/data/abs/acetylene_CCSDT_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", + "/data/abs/thioacetone_TBE(Full)_CBS.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.54 88.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.61 91.3 0.052 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 90.6 0.242 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.52 92.4 0.028 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.64 91.6 0.023 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.34 97.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 98.7 _ false\n", + "/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 94.3 0.056 false\n", + "/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.85 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.17 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.36 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.24 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ true\n", + "/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 0 _ false\n", + "/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.99 _ _ false\n", + "/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.55 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.63 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.64 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.41 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.43 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.21 _ _ false\n", + "/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.97 _ _ false\n", + "/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.98 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.66 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.13 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", + "/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.88 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.44 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.71 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.42 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ true\n", + "/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.57 _ _ false\n", + "/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.65 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/data/abs/hps_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n", + "/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n", + "/data/abs/hsif_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/data/abs/thiophene_CC3_aug-cc-pVDZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.41 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.01 _ _ false\n", + "/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.70 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.33 _ _ false\n 1 1 A_g 2 1 B_{2u} (n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 2 1 B_{1u} (n \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 8.25 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.64 _ _ false\n", + "/data/abs/formylfluoride_TBE(Full)_CBS.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", + "/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 91.5 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.90 63.7 _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 97.5 _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.0 _ true\n", + "/data/abs/hcf_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.13 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.51 _ _ false\n", + "/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.16 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.61 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.40 _ _ false\n", + "/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.80 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.02 _ _ true\n", + "/data/abs/acrolein_FCI_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.00 _ _ false\n", + "/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ true\n", + "/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.81 _ _ false\n", + "/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.73 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.78 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/data/abs/oh_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.10 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 8.02 _ _ false\n", + "/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n", + "/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.17 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 4.39 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 5.36 _ _ false\n", + "/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.17 _ _ false\n", + "/data/abs/cn_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.40 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.31 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.62 2 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.33 5 _ false\n", + "/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.17 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", + "/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 85.8 1.182 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 97.7 _ false\n", + "/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.27 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.92 _ _ false\n", + "/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.67 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.03 _ _ false\n", + "/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.81 _ _ false\n", + "/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.40 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.76 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.09 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.43 _ _ false\n", + "/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n", + "/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n", + "/data/abs/methanimine_CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.51 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.47 _ _ false\n", + "/data/abs/triazine_TBE(Full)_CBS.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 88.3 0.014 false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.78 88.3 _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 85.7 _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.23 90.4 _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.36 90.9 0.016 false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.76 82.6 _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.93 90.0 0.451 false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.34 96.7 _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 96.6 _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.74 96.2 _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 98.2 _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 96.9 _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.61 97.6 _ false\n", + "/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.02 _ _ false\n", + "/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.12 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.42 _ _ false\n", + "/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n", + "/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.34 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.78 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.53 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.55 _ _ false\n", + "/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.25 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", + "/data/abs/pyrimidine_CCSDT_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/water_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", + "/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.99 _ 0.001 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/data/abs/h2po_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.80 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.21 _ _ false\n", + "/data/abs/ethylene_CC3_6-31+G(d).dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.29 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.20 _ _ false\n", + "/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/abs/acetone_CC3_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.56 93.8 0.084 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.78 94.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.41 94.2 0.037 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.46 93.8 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 94.2 0.046 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 78.9 0.001 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.31 98.4 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 98.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 97.9 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 97.9 _ false\n", + "/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.46 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n", + "/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.61 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.66 _ _ false\n", + "/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/data/abs/acetone_exp.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.15 _ _ false\n", + "/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", + "/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.18 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.97 _ _ false\n", + "/data/abs/hccl_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ 0.003 false\n", + "/data/abs/imidazole_CC3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.67 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/data/abs/ketene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.86 91.0 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.01 93.9 0.035 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 94.4 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 91.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 98.6 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.79 98.1 _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 94.4 _ false\n", + "/data/abs/no_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.23 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.40 _ _ false\n", + "/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/data/abs/carbon_monoxide_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.91 _ _ false\n", + "/data/abs/butadiene_FCI_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.55 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.40 _ _ false\n", + "/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 2.50 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Pi _ 6.46 _ _ false\n", + "/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.72 _ _ false\n", + "/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.05 _ _ false\n", + "/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.29 _ _ false\n", + "/data/abs/h2ps_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.16 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.72 _ _ false\n", + "/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.94 _ _ false\n", + "/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.27 _ _ false\n", + "/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.97 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.42 _ _ false\n", + "/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.54 _ _ false\n", + "/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.15 _ _ false\n", + "/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.13 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.41 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.71 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.10 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.98 _ _ false\n", + "/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.70 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.22 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.58 _ _ false\n", + "/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.80 _ _ false\n", + "/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.86 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n", + "/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.48 _ _ false\n", + "/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.92 _ _ false\n", + "/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};double) 5.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.29 _ _ false\n", + "/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.74 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.69 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n", + "/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 7.50 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R};n \\rightarrow 3p) 7.66 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.34 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/pyridine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.82 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.30 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.69 _ _ false\n", + "/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.55 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.70 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.42 _ _ false\n", + "/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n", + "/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.53 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.45 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.02 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.78 _ _ false\n", + "/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/data/abs/hccl_CC3_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.07 _ _ false\n", + "/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.94 _ _ false\n", + "/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", + "/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.44 _ _ false\n", + "/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.84 _ _ false\n", + "/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.83 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.96 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n", + "/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.96 _ _ false\n", + "/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n", + "/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.51 _ _ false\n", + "/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.31 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n", + "/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.61 _ _ false\n", + "/data/abs/ketene_CCSDT_6-31+G(d).dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", + "/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.86 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.77 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.08 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 13.06 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.69 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.84 _ _ false\n", + "/data/abs/formamide_exp.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.8 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.35 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.37 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.73 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6 _ _ true\n", + "/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.40 _ _ false\n", + "/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/formylfluoride_CC3_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n", + "/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n", + "/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.12 34 _ false\n", + "/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.24 _ _ false\n", + "/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n", + "/data/abs/furan_CC3_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.97 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.69 _ _ false\n", + "/data/abs/diazomethane_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.50 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.78 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.71 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/acrolein_CCSDT_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.74 _ _ false\n", + "/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n", + "/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.01 _ _ false\n", + "/data/abs/ethylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.40 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.07 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 98.4 _ false\n", + "/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", + "/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/benzene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n", + "/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.40 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.62 _ _ false\n", + "/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.30 _ _ false\n", + "/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n", + "/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n", + "/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.20 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/acetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 98.8 _ false\n", + "/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.09 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", + "/data/abs/nitrosomethane_TBE_CBS_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime double 4.74 2 _ false\n", + "/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.35 _ _ false\n", + "/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.76 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.29 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 _ _ false\n", + "/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.23 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.51 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.16 _ _ false\n", + "/data/abs/thioacetone_FCI_6-31+G(d).dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.61 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.36 _ _ false\n", + "/data/abs/isobutene_CC3_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n", + "/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.39 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.60 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.23 _ _ false\n", + "/data/abs/furan_CCSD_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 _ _ false\n", + "/data/abs/sicl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/thiophene_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.35 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.94 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.08 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.99 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.54 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.50 _ _ false\n", + "/data/abs/ccl2_CC3_6-31+G(d).dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.10 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.41 _ _ false\n", + "/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.92 _ _ false\n", + "/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.49 93.1 0.168 false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.92 93.3 _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.06 91.8 _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.95 91.5 0.003 false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.52 92.9 0.200 false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.72 92.4 0.106 false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.28 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 98.7 _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.27 98.4 _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.80 97.5 _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.47 98.0 _ false\n", + "/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n", + "/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.67 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.75 _ _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/data/abs/cclf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.55 _ _ false\n", + "/data/abs/hps_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.67 _ _ false\n", + "/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.66 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.27 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.48 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.10 _ _ false\n", + "/data/abs/hcp_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.06 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.22 _ _ false\n", + "/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.60 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.80 _ _ false\n", + "/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.40 _ _ false\n", + "/data/abs/thiophene_TBE_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.64 87.6 0.070 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.98 91.5 0.079 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 92.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 90.1 0.010 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.21 91.8 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.49 92.8 0.000 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 92.4 0.082 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.31 86.5 0.314 true\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.92 98.2 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 97.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.93 96.6 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 97.5 _ false\n", + "/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.33 _ _ true\n", + "/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.84 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.43 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n", + "/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.51 _ _ false\n", + "/data/abs/cyclopropene_TBE(Full)_CBS.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 92.8 0.001 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 95.1 0.071 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 98.0 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 98.9 _ false\n", + "/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.89 _ _ false\n", + "/data/abs/hcp_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.64 _ _ false\n", + "/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.42 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n", + "/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.15 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.32 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.29 _ _ false\n", + "/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.90 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 6.01 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.95 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n", + "/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.64 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.60 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.11 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.72 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.60 _ _ false\n", + "/data/abs/isobutene_FCI_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.78 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.56 _ _ false\n", + "/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.09 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.22 _ _ false\n", + "/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.50 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.26 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.82 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.36 _ _ false\n", + "/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.75 _ _ false\n", + "/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Ethylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.69 _ _ false\n 1 1 A_{1g} 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_{1g} 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_{1g} 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.80 _ _ false\n", + "/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.74 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.35 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", + "/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.70 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 7.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/data/abs/tetrazine_CC3_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.53 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.64 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.87 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 7.35 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.04 _ _ false\n", + "/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.53 _ _ false\n", + "/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.32 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n", + "/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.60 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.40 _ _ false\n", + "/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.34 _ _ false\n", + "/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.13 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.53 _ _ false\n", + "/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.41 _ _ false\n", + "/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.21 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.50 _ _ false\n", + "/data/abs/butadiene_CC2_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.16 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.63 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.21 _ _ false\n", + "/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.24 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.96 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.27 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.83 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.72 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.33 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.29 _ _ false\n", + "/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.52 _ _ false\n", + "/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NCO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 2.94 _ _ false\n 1 2 \\Pi 2 2 \\Pi _ 5.02 _ _ false\n", + "/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.92 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.17 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.43 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.28 _ _ false\n", + "/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.02 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.05 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.97 _ _ false\n", + "/data/abs/formamide_TBE(Full)_CBS.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.63 90.8 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.81 88.6 0.001 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.64 89.3 0.251 true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.41 89.6 0.111 true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.37 97.7 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 98.2 _ false\n", + "/data/abs/hpo_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.50 _ _ false\n", + "/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 3.00 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/data/abs/water_TBE(Full)_CBS.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.47 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.97 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.33 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.30 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.59 98.2 _ false\n", + "/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.18 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.79 _ _ false\n", + "/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.55 _ _ false\n", + "/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.41 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n", + "/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.85 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.42 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.57 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/data/abs/hccl_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.05 _ _ false\n", + "/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.02 _ _ false\n", + "/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.42 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.85 _ _ false\n", + "/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.75 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.14 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.52 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 12.04 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.25 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 11.08 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.85 _ _ false\n", + "/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/pyrrole_CCSDT_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.90 _ _ false\n", + "/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.83 _ _ false\n", + "/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HOC}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 0.93 _ _ false\n", + "/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.39 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 6.83 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n", + "/data/abs/water_FCI_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.62 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.41 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.99 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.24 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.54 _ _ false\n", + "/data/abs/formamide_CC3_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.65 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.63 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.31 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.91 _ _ false\n", + "/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.41 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.89 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.04 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.70 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.59 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.98 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.01 _ _ true\n", + "/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.06 61 _ false\n", + "/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.05 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.16 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n", + "/data/abs/sicl2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.13 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.45 _ _ false\n", + "/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 _ _ false\n", + "/data/abs/cclf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.42 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.89 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.35 _ _ false\n", + "/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.60 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.94 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.34 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.67 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.49 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n", + "/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.36 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.26 _ _ false\n", + "/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.78 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/data/abs/cf2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.82 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.16 _ _ false\n", + "/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.26 _ _ false\n", + "/data/abs/propynal_CC3_6-31+G(d).dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n", + "/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 10.00 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n", + "/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.86 _ _ false\n", + "/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.87 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n", + "/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.69 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.18 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.89 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n", + "/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n", + "/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.26 _ _ false\n", + "/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.56 _ _ false\n", + "/data/abs/methanimine_CC3_aug-cc-pVDZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.05 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.02 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.48 _ _ false\n", + "/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : Vinyl\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^{\\prime\\prime} 2 2 A^{\\prime\\prime} _ 3.30 _ _ false\n 1 2 A^{\\prime\\prime} 3 2 A^{\\prime\\prime} _ 4.73 _ _ false\n 1 2 A^{\\prime\\prime} 1 2 A^\\prime _ 6.24 _ _ false\n", + "/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n", + "/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n", + "/data/abs/acetylene_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.51 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n", + "/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", + "/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.60 _ _ false\n", + "/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.93 _ _ false\n", + "/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 5.86 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.03 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n", + "/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.84 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.26 _ _ false\n", + "/data/abs/silylidene_CCSDTQP_6-31+G(d).dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.88 _ _ false\n", + "/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.21 _ _ false\n", + "/data/abs/water_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.70 _ _ false\n", + "/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n", + "/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.78 _ _ false\n", + "/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.49 _ _ false\n", + "/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 4p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 2.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n", + "/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.58 _ _ false\n", + "/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.96 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.95 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CCSDTQP,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.68 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.68 _ _ false\n", + "/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/hsif_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ 0.024 false\n", + "/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n", + "/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n \\rightarrow 3s) 6.64 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 7.62 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (n \\rightarrow 3p) 7.29 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.74 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.44 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.08 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.48 _ _ false\n 1 2 A_2 1 2 A_1 _ 5.01 _ _ false\n", + "/data/abs/ammonia_TBE_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.59 93.5 0.086 false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.16 93.7 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.33 94.0 0.003 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.96 93.6 0.008 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.31 98.2 _ false\n", + "/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.46 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.38 _ _ false\n", + "/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n", + "/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.69 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.03 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.32 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.83 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.01 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.83 _ _ false\n", + "/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.75 _ _ false\n", + "/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.51 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 7.16 _ _ false\n", + "/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.18 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.31 _ _ false\n", + "/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.87 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n", + "/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.55 _ _ false\n", + "/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.44 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.52 _ _ false\n", + "/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n", + "/data/abs/ethylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.95 _ _ false\n", + "/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.7 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.39 _ _ false\n", + "/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.36 _ _ false\n", + "/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n", + "/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n", + "/data/abs/pyridine_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.95 88.4 0.004 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 86.5 0.028 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 87.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 92.1 0.010 false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 89.7 0.011 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.82 93.2 _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 90.0 0.319 true\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 93.6 0.045 false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 90.5 0.291 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.30 98.5 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 97.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 97.3 _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.36 95.8 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 97.7 _ false\n", + "/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ _ false\n", + "/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Butadiene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.76 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.48 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.27 _ _ false\n", + "/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n", + "/data/abs/ketene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.76 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.12 _ _ false\n", + "/data/abs/acetone_TBE(Full)_CBS.dat": "# Molecule : Acetone\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 91.1 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.51 90.5 0.000 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.44 90.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.55 90.6 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.63 91.2 0.029 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 97.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.27 98.7 _ false\n", + "/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.36 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.65 _ _ false\n", + "/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n", + "/data/abs/difluorodiazirine_CC3_6-31+G(d).dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.44 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 5.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n", + "/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/water_CC3_aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.09 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.91 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/data/abs/isobutene_TBE_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 98.9 _ false\n", + "/data/abs/furan_CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 _ _ false\n", + "/data/abs/benzene_TBE_CBS_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false\n 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false\n", + "/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n", + "/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n", + "/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.47 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.42 _ _ false\n", + "/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.57 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.43 _ _ false\n", + "/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.28 _ _ false\n", + "/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.10 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n", + "/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.83 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 7.65 _ _ true\n", + "/data/abs/streptocyanine-c1_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n", + "/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.57 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.92 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.48 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.74 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.89 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.39 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.34 _ _ false\n", + "/data/abs/hcf_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.53 _ _ false\n", + "/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.62 _ _ false\n", + "/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.88 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.29 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.12 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.68 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.04 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.87 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.68 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.18 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.64 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVDZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.57 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.86 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.20 _ _ false\n", + "/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.87 _ _ false\n", + "/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.65 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.51 _ _ false\n", + "/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 91.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.06 97.8 _ false\n", + "/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.27 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.14 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.40 _ _ false\n", + "/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CN}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 1.34 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 3.35 _ _ false\n", + "/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.73 _ _ false\n", + "/data/abs/water_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.94 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.47 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.62 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.76 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.22 _ _ false\n", + "/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.38 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.95 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.18 _ _ false\n", + "/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.55 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.90 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.07 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.14 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 12.00 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.73 _ _ false\n", + "/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.02 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.97 _ _ false\n", + "/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.01 _ _ false\n", + "/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};double) 4.37 _ _ true\n 1 1 A_1 2 1 A_1 (\\mathrm{V};double) 4.59 _ _ true\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.97 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.67 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};double) 4.30 _ _ true\n", + "/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.07 _ _ false\n", + "/data/abs/water_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.89 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.30 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.52 _ _ false\n", + "/data/abs/pyrimidine_CC3_6-31+G(d).dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 2 1 B_1 (n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/data/abs/ammonia_CCSDTQ_6-31+G(d).dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 10.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 11.64 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n", + "/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R};\\pi \\rightarrow 3s) 5.96 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n", + "/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.72 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.35 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.79 _ _ false\n", + "/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Naphthalene\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.56 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.85 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ true\n 1 1 A_g 1 1 B_{3g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{R};\\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_g 2 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.12 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ true\n 1 1 A_g 2 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.82 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ true\n 1 1 A_g 2 3 B_{1g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.37 _ _ true\n", + "/data/abs/benzene_CC3_aug-cc-pVDZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n", + "/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.06 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.48 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.31 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.62 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.10 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.97 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.66 _ _ false\n", + "/data/abs/tetrazine_TBE(Full)_CBS.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.46 89.8 0.006 false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.70 87.9 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.59 0.7 _ true\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 83.1 _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 85.4 0.055 false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.45 81.7 _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.53 87.7 _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.13 0.7 _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.12 80.2 _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.91 85.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.86 97.1 _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 96.3 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 97.0 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.49 98.5 _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 97.5 _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 96.4 _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.11 96.6 _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V}; n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.50 5.7 _ true\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 96.6 _ false\n", + "/data/abs/hccl_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 94.5 _ false\n", + "/data/abs/beryllium_CC3_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 2 _ false\n", + "/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.41 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.00 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.44 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.15 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.43 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.26 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.67 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.66 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.09 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.91 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.83 _ _ false\n", + "/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.62 _ _ false\n", + "/data/abs/triazine_CC2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/data/abs/pyrrole_exp.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.1 _ _ false\n", + "/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n", + "/data/abs/propynal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.12 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.56 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.23 _ _ false\n", + "/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 _ _ false\n", + "/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/data/abs/cyanogen_TBE(Full)_CBS.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 94.1 _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.64 93.4 _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.93 98.5 _ false\n", + "/data/abs/tetrazine_exp.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : experimental\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.6 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.97 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.5 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.92 _ _ true\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.7 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n", + "/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.68 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.85 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.39 _ _ false\n", + "/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.00 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", + "/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.01 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.01 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.59 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.00 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n", + "/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.80 _ _ false\n", + "/data/abs/hpo_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", + "/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.65 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n", + "/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.34 _ _ false\n", + "/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.75 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.21 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.32 _ _ false\n", + "/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.84 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.63 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.70 _ _ false\n", + "/data/abs/butadiene_CCSDTQ_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n", + "/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.14 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.53 _ _ false\n", + "/data/abs/thioformaldehyde_CC3_6-31+G(d).dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.26 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.88 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.67 _ _ false\n", + "/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.71 _ _ true\n", + "/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.85 _ _ false\n", + "/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.95 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.26 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.79 _ _ false\n", + "/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.20 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.44 _ _ false\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 9.19 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.91 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3d) 8.42 _ _ false\n", + "/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.25 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.99 _ _ false\n", + "/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.41 89.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.45 84.8 0.000 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 83.0 0.007 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.34 91.8 0.048 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 89.0 0.228 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.92 91.3 0.084 false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.28 97.2 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.32 94.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 96.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.01 98.2 _ false\n", + "/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.24 92.9 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 92.4 0.015 false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.00 93.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.26 92.5 0.164 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 86.3 0.001 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.83 92.6 0.003 false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.51 98.3 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.21 97.6 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.45 97.8 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.91 97.4 _ false\n", + "/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.81 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.78 _ _ false\n", + "/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n", + "/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 5.89 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.26 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n", + "/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.67 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.52 _ _ false\n", + "/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.12 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.07 _ _ false\n", + "/data/abs/acetylene_TBE(Full)_CBS.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 96.5 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.44 93.3 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.56 99.2 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.40 99.0 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.09 98.8 _ false\n", + "/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.98 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.26 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.19 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.12 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/furan_CCSDT_6-31+G(d).dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n", + "/data/abs/benzene_CC3_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.50 72 _ false\n", + "/data/abs/hcp_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.20 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.75 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.74 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.50 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.45 _ _ false\n", + "/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", + "/data/abs/hydrogen_sulfide_exp.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.33 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.66 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.85 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.32 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.40 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.35 _ _ false\n", + "/data/abs/thiophene_CC3_aug-cc-pVQZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.94 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.16 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.11 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.99 _ _ false\n", + "/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.45 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", + "/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CH}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Delta _ 3.10 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 3.55 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.40 _ _ false\n", + "/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.17 _ _ false\n", + "/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/water_exp.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.41 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.67 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 8.90 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.46 _ _ false\n", + "/data/abs/tetrazine_TBE_CBS_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 4.60 1 _ false\n 1 1 A_g 1 1 B_{3g} double 6.14 1 _ false\n 1 1 A_g 1 3 B_{3g} double 5.51 6 _ false\n", + "/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.78 _ _ false\n", + "/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", + "/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.81 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.69 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.06 _ _ false\n", + "/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.19 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.63 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V}) 9.22 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.54 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.03 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.06 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}) 8.40 _ _ false\n", + "/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.24 _ _ false\n", + "/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 6.73 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.84 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.45 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n", + "/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.57 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/cf2_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n", + "/data/abs/acetone_CC3_aug-cc-pVDZ.dat": "# Molecule : Acetone\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 7.37 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.31 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n", + "/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.14 _ _ false\n", + "/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.24 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.26 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.04 _ _ false\n", + "/data/abs/ethylene_TBE(Full)_CBS.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.44 95.1 0.078 false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.89 95.8 0.346 false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.09 95.3 _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.54 99.1 _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.28 98.5 _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.00 98.4 _ false\n", + "/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", + "/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.13 _ _ false\n", + "/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.08 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.74 _ _ false\n", + "/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.51 _ _ false\n", + "/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.67 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.47 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 11.25 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.75 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.96 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.59 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.22 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.77 _ _ false\n", + "/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SOS-ADC(2) [QM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.48 _ _ false\n", + "/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.52 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : CFOUR\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.79 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.07 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.21 _ _ false\n", + "/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3p) 5.96 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.98 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n", + "/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.17 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 7.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3s) 9.48 _ _ false\n", + "/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.12 _ _ false\n", + "/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.34 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.81 _ _ false\n", + "/data/abs/acetylene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.27 _ _ false\n", + "/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n", + "/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.26 _ _ false\n", + "/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.92 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.08 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.22 _ _ true\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.81 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.24 _ _ false\n", + "/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.56 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.48 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.56 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.34 _ _ false\n", + "/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.76 _ _ false\n", + "/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.07 _ _ false\n", + "/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.04 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C3\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n", + "/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.42 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.10 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.08 _ _ false\n", + "/data/abs/benzene_CCSDT_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.94 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", + "/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.13 _ _ false\n", + "/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.75 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n", + "/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.56 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 4s) 9.12 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.29 _ _ false\n", + "/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.60 _ _ false\n", + "/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.37 92.2 1.115 false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 65.3 _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.79 93.6 0.009 false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 93.5 _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.73 97.9 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.36 98.3 _ false\n", + "/data/abs/oh_U-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{OH}\n# Comment : \n# code : \n# method : U-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 4.13 _ _ false\n 1 2 \\Pi 1 2 \\Sigma^- _ 7.66 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.82 _ _ false\n", + "/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.82 _ _ false\n", + "/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.95 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.30 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\pi \\rightarrow \\pi^\\star) 8.34 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.90 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.22 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.56 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n", + "/data/abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.23 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.13 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.43 _ _ false\n", + "/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n", + "/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.57 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.87 _ _ false\n", + "/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.01 _ _ false\n", + "/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.19 _ _ false\n", + "/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.12 _ _ false\n", + "/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.61 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.08 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.11 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.19 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.03 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.58 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.06 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ true\n", + "/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.76 _ _ false\n", + "/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.96 _ _ false\n", + "/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.56 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 10.06 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.17 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.93 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.51 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.76 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.42 _ _ false\n", + "/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (n \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.99 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\pi \\rightarrow \\pi^\\star) 10.12 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.90 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.63 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (n \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\pi \\rightarrow \\pi^\\star) 8.48 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\pi \\rightarrow \\pi^\\star) 9.31 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.44 _ _ false\n", + "/data/abs/water_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.92 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.91 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.30 _ _ false\n", + "/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.78 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.19 _ _ false\n", + "/data/abs/hccl_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.02 _ _ false\n", + "/data/abs/hco_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.09 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 5.45 _ _ false\n", + "/data/abs/pyrimidine_exp.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.2 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow \\pi^\\star) 6.05 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.7 _ _ false\n", + "/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.86 _ _ false\n", + "/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.83 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.23 _ _ false\n", + "/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.54 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.90 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.8 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.82 _ _ false\n", + "/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.52 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.77 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", + "/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.74 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.01 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.98 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.09 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.77 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.36 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.14 _ _ false\n", + "/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.38 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.64 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/h2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 2.15 _ _ false\n 1 2 B_2 1 2 A_1 _ 3.49 _ _ false\n", + "/data/abs/acetaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.83 _ _ false\n", + "/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Acetylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.09 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.42 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.17 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", + "/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.18 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.16 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n", + "/data/abs/tetrazine_CCSDT_6-31+G(d).dat": "# Molecule : Tetrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.54 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.75 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.86 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.52 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 7.04 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.88 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.85 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.92 _ _ false\n", + "/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n", + "/data/abs/cclf_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.63 _ _ false\n", + "/data/abs/water_CCSDT_6-31+G(d).dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 8.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.73 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.83 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 10.33 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.15 _ _ false\n", + "/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.95 _ _ false\n", + "/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.02 _ _ false\n", + "/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.81 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/triazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.45 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.13 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.14 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.70 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n", + "/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.68 _ _ false\n", + "/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.45 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", + "/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 5.72 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/data/abs/water_TBE_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.62 93.4 0.054 false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.41 93.6 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.99 93.6 0.100 false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.25 98.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.24 98.0 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.54 98.2 _ false\n", + "/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.20 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.80 _ _ true\n 1 1 A^\\prime 4 1 A^\\prime (\\mathrm{R};n \\rightarrow 3p) 8.12 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.63 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 4.90 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 93.0 0.000 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.72 2.5 0.000 true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.40 90.8 0.006 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.16 98.4 _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.60 98.9 _ false\n", + "/data/abs/hcf_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ 0.006 false\n", + "/data/abs/ethylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.93 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.16 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 7.93 _ _ false\n", + "/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.26 87.7 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.55 91.0 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.34 90.8 0.003 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.54 86.5 0.047 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.98 91.1 0.018 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.02 91.2 0.003 false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.28 90.8 0.320 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.93 96.0 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 97.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 97.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.79 98.1 _ false\n", + "/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.16 _ _ false\n", + "/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.68 _ _ false\n", + "/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.96 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.39 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.08 _ _ false\n", + "/data/abs/hsif_TBE(Full)_CBS.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.05 _ _ false\n", + "/data/abs/maleimide_CC3_aug-cc-pVTZ.dat": "# Molecule : Maleimide\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 87.6 0.000 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.51 85.9 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 88.2 0.025 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 89.1 0.373 false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.19 89.1 0.034 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 96.3 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 98.4 _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.25 96.9 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 96.1 _ false\n", + "/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.82 _ _ false\n", + "/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.51 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n", + "/data/abs/cf2_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVDZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.20 _ _ false\n", + "/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SCS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.79 _ _ false\n", + "/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.01 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.87 _ _ false\n", + "/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.42 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.93 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.23 _ _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVQZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.90 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.27 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.00 _ _ false\n", + "/data/abs/pyridine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.40 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.76 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.81 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.33 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.35 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.25 _ _ false\n", + "/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.11 0 _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 3.28 0 _ false\n", + "/data/abs/cf2_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.18 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.71 _ _ false\n", + "/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.81 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.70 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.67 _ _ false\n", + "/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.19 _ _ false\n", + "/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.36 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.91 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3s) 5.80 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3p) 5.94 _ _ false\n", + "/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.38 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.17 _ _ false\n", + "/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.52 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.40 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.11 _ _ false\n", + "/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Diazomethane\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 5.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 5.82 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow \\pi^\\star) 2.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.04 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3s) 5.20 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow 3p) 6.83 _ _ false\n", + "/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.06 _ _ false\n", + "/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.81 _ _ false\n", + "/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n", + "/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", + "/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.26 _ _ false\n", + "/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.87 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.78 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.51 _ _ false\n", + "/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.47 _ _ false\n", + "/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.23 _ _ false\n", + "/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.36 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n", + "/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.50 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.02 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.38 _ _ false\n", + "/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.09 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.16 _ _ false\n", + "/data/abs/hccl_TBE(Full)_CBS.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.97 _ _ false\n", + "/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.21 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.51 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.17 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n", + "/data/abs/acrolein_CC2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.49 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.55 _ _ false\n", + "/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.18 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.44 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.41 _ _ false\n", + "/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.07 _ _ false\n", + "/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.42 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.85 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.80 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.67 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.19 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.60 1 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.34 6 _ false\n", + "/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n", + "/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.76 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.64 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.25 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.91 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.98 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.36 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.16 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.80 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.22 _ _ true\n", + "/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.19 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.29 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.99 _ _ false\n", + "/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.47 _ _ false\n", + "/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.98 _ _ false\n", + "/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.01 _ _ true\n", + "/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.55 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.23 _ _ false\n", + "/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CNO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 2.25 _ _ false\n 1 2 \\Sigma^+ 1 2 \\Pi _ 5.60 _ _ false\n", + "/data/abs/water_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.42 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.98 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.54 _ _ false\n", + "/data/abs/methanimine_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.61 _ _ false\n", + "/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVTZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.15 _ _ false\n", + "/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.87 _ _ false\n", + "/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.05 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.43 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.39 _ _ false\n", + "/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PO}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 2.91 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 4.27 _ _ false\n", + "/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.10 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n", + "/data/abs/benzene_CC3_6-31+G(d).dat": "# Molecule : Benzene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.24 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 6.06 _ _ false\n", + "/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.44 _ _ false\n", + "/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.60 _ _ false\n", + "/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.83 _ _ false\n", + "/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.74 _ _ false\n", + "/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.45 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.24 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.90 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 6.57 _ _ false\n", + "/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.08 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.82 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.48 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.64 _ _ false\n", + "/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.52 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.34 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.73 _ _ false\n", + "/data/abs/benzene_exp.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.37 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.96 _ _ false\n", + "/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : XMS-CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.36 _ _ false\n", + "/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.81 _ _ false\n", + "/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3p) 5.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n", + "/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : Q-Chem\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.30 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.94 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.03 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.35 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.91 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.27 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.89 _ _ false\n", + "/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.51 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.57 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ false\n", + "/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.74 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.19 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n", + "/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.17 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n", + "/data/abs/dinitrogen_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.33 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.99 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.79 _ _ false\n", + "/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat": "# Molecule : Benzoquinone\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.13 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ true\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.87 _ _ true\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.44 _ _ true\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.17 _ _ true\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.73 _ _ true\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.59 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.78 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.94 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.09 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n", + "/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.40 _ _ false\n", + "/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.33 94.4 _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.61 94.1 _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.10 98.5 _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.78 98.2 _ false\n", + "/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 2.23 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.95 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.46 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.40 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.80 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.68 _ _ false\n", + "/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 1.87 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.40 _ _ false\n", + "/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.35 _ _ false\n", + "/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.35 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.58 _ _ false\n", + "/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.18 _ _ false\n", + "/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.89 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.06 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.42 _ _ true\n", + "/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.16 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.52 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.77 _ _ true\n", + "/data/abs/cclf_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{CClF}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime}(\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.66 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.74 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.35 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.10 94.6 _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.29 94.3 0.063 false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.74 98.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 98.4 _ false\n", + "/data/abs/propynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.71 _ _ false\n", + "/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.81 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.77 _ _ false\n", + "/data/abs/hccl_CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.99 _ _ false\n", + "/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.76 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.31 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/hcf_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C5\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.85 _ _ false\n", + "/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{BH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_1 1 2 B_1 _ 1.20 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.11 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.75 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", + "/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.11 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.66 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.20 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.51 _ _ false\n", + "/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/data/abs/isobutene_CC3_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/data/abs/hpo_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.46 _ 0.003 false\n", + "/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.30 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.69 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 13.16 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.23 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.98 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.40 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.37 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n", + "/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : MS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.36 _ _ false\n", + "/data/abs/cf2_TBE(Full)_CBS.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.78 _ _ false\n", + "/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.58 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.11 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.63 _ _ false\n", + "/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.90 _ _ false\n", + "/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.19 34 _ false\n", + "/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.48 _ _ false\n", + "/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.37 _ _ false\n", + "/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.09 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.19 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.35 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.38 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.35 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.56 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.22 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.76 1 _ false\n", + "/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.67 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.89 _ _ false\n", + "/data/abs/thioformaldehyde_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.80 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.86 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.62 _ _ false\n", + "/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formamide\n# Comment : \n# code : MRCC\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.72 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s) 6.94 _ _ true\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ false\n", + "/data/abs/hps_CCSDTQ_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.56 _ _ false\n", + "/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3(SC),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.06 _ _ false\n", + "/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.20 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.28 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.46 _ _ false\n", + "/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.08 _ _ false\n", + "/data/abs/imidazole_TBE(Full)_CBS.dat": "# Molecule : Imidazole\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 93.0 0.001 false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.41 89.6 0.124 false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.53 93.6 0.028 false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 88.9 0.035 true\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.74 98.3 _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{R}; \\pi \\rightarrow 3s) 5.69 97.6 _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.75 97.9 _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.31 97.3 _ false\n", + "/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetylene\n# Comment : \n# code : MRCC\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n", + "/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.56 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", + "/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (n \\rightarrow \\pi^\\star) 9.34 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.92 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 10.31 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.89 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.2 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.7 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 7.74 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 8.88 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 9.66 _ _ false\n", + "/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 4.98 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.71 _ _ false\n 1 1 A_g 2 1 A_g (n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.74 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.88 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\pi \\rightarrow 3s) 7.21 _ _ false\n", + "/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.90 _ _ false\n", + "/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 8.12 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.21 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 8.65 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.28 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.56 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 7.08 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.94 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 8.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.43 _ _ false\n", + "/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.56 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.40 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.06 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n", + "/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.63 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.00 _ _ false\n", + "/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.65 _ _ false\n", + "/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : MRCC\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.08 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.44 _ _ false\n", + "/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : MRCC\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.37 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.92 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.04 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.25 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.99 _ _ false\n", + "/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.11 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R};n \\rightarrow 3p) 7.57 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.72 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n", + "/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.24 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.97 _ _ false\n", + "/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 9.48 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.26 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.79 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}) 12.99 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 13.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}) 13.07 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 14.00 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.15 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.25 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 10.23 _ _ false\n", + "/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", + "/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.06 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.75 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.25 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.66 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.55 _ _ false\n", + "/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.07 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.05 _ _ false\n", + "/data/abs/methanimine_CCSDTQ_6-31+G(d).dat": "# Molecule : Methanimine\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n", + "/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Thioacetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 4s) 5.59 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 4p) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 4p) 6.52 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.30 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.60 _ _ false\n", + "/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.79 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.82 _ _ false\n", + "/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : SC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.94 _ _ false\n", + "/data/abs/hcp_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.84 _ _ false\n", + "/data/abs/furan_CC3_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.63 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.23 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.59 _ _ false\n", + "/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (n \\rightarrow \\pi^\\star) 2.35 _ _ false\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 4.61 _ _ true\n 1 1 A_g 1 1 B_{1g} (n \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n 1 1 A_g 1 1 B_{2g} (n \\rightarrow \\pi^\\star) 5.63 _ _ false\n 1 1 A_g 2 1 A_u (n \\rightarrow \\pi^\\star) 5.62 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 6.15 _ _ true\n 1 1 A_g 2 1 B_{2g} (n \\rightarrow \\pi^\\star) 6.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (n \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_g 1 3 B_{3u} (n \\rightarrow \\pi^\\star) 1.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 3.36 _ _ false\n 1 1 A_g 1 3 B_{1g} (n \\rightarrow \\pi^\\star) 4.24 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{2g} (n \\rightarrow \\pi^\\star) 5.27 _ _ false\n 1 1 A_g 2 3 A_u (n \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star, \\pi^\\star) 5.51 _ _ true\n 1 1 A_g 2 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 5.56 _ _ false\n", + "/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.98 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n", + "/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.71 _ _ false\n", + "/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.43 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R};\\pi \\rightarrow 3s) 6.79 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.33 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R};\\pi \\rightarrow 3p) 7.42 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.14 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n", + "/data/abs/cyclopropene_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : MRCC\n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.45 _ _ false\n", + "/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 8.04 _ _ false\n", + "/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.09 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.66 _ _ false\n", + "/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.26 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.72 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 _ _ false\n", + "/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 7.91 _ _ false\n", + "/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Triazine\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.78 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (n \\rightarrow 3s) 7.21 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 7.80 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.52 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", + "/data/abs/sicl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.99 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.39 _ _ false\n", + "/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Benzene\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.32 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\pi \\rightarrow 3s) 6.75 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\pi \\rightarrow \\pi^\\star) 4.92 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : MRCC\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.92 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.53 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3p) 7.99 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 9.17 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{R};n \\rightarrow 3p) 7.41 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3d) 8.39 _ _ false\n", + "/data/abs/acrolein_FCI_6-31+G(d).dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.60 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.98 _ _ false\n", + "/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Furan\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.99 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.01 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.42 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.60 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.68 _ _ false\n", + "/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.32 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.83 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.68 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.07 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.54 _ _ false\n", + "/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.07 _ _ false\n", + "/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.21 1 _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.62 1 _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 7.35 6 _ false\n", + "/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVT\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.74 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.20 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.59 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.74 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.19 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 6.49 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.07 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.85 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.00 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.59 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.88 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.96 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.13 _ _ true\n", + "/data/abs/butadiene_CC3_6-31+G(d).dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.53 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.87 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.98 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.35 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.46 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 3 1 A^\\prime (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.11 75 _ false\n", + "/data/abs/butadiene_TBE_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.22 93.3 0.664 false\n 1 1 A_g 1 1 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.33 94.1 _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 75.1 _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 94.1 0.001 false\n 1 1 A_g 2 1 A_u (\\mathrm{R}; \\pi \\rightarrow 3p) 6.80 94.1 0.049 false\n 1 1 A_g 2 1 B_u (\\mathrm{R}; \\pi \\rightarrow 3p) 7.68 93.8 0.055 false\n 1 1 A_g 1 3 B_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.36 98.4 _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.20 98.7 _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R}; \\pi \\rightarrow 3s) 6.29 97.9 _ false\n", + "/data/abs/hsif_CCSDTQP_6-31+G(d).dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/abs/hsif_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.14 _ _ false\n", + "/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.11 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.06 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.47 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.83 _ _ false\n", + "/data/abs/thioformaldehyde_exp.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (n \\rightarrow 4s) 5.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.2 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n", + "/data/abs/acetone_CC2_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.55 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 6.89 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.79 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.56 _ _ false\n", + "/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.33 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.54 _ _ false\n", + "/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 3s) 6.13 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.82 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 3p) 6.00 _ _ false\n 1 1 A_1 2 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 7.31 _ _ false\n", + "/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Diazirine\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.02 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 7.24 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 7.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 7.92 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.04 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R};n \\rightarrow 3p) 6.73 _ _ false\n", + "/data/abs/butadiene_TBE_CBS_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 6.50 75 _ false\n", + "/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 _ _ false\n", + "/data/abs/formaldehyde_exp.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 7.11 _ _ false\n 1 1 A_1 2 1 B_2 (n \\rightarrow 3p) 7.97 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_2 (n \\rightarrow 3p) 8.37 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.86 _ _ false\n 1 1 A_1 1 3 B_2 (n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 3 B_2 (n \\rightarrow 3p) 7.79 _ _ false\n 1 1 A_1 2 3 A_1 (n \\rightarrow 3p) 7.96 _ _ false\n", + "/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.61 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.38 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.97 _ _ false\n", + "/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/cyanogen_CCSDT_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.63 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.89 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.92 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.15 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.80 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.93 _ _ false\n", + "/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.40 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.44 _ _ false\n", + "/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat": "# Molecule : Aza-naphthalene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3/cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.00 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.35 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.03 _ _ true\n 1 1 A_g 1 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.66 _ _ true\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.92 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.83 _ _ false\n 1 1 A_g 3 1 A_g (\\mathrm{R};n \\rightarrow 3s) 5.96 _ _ false\n 1 1 A_g 1 3 B_{3g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.73 _ _ true\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.98 _ _ true\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.79 _ _ true\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.33 _ _ true\n 1 1 A_g 2 3 B_{2g} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.48 _ _ true\n 1 1 A_g 2 3 B_{3u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.00 _ _ true\n 1 1 A_g 1 3 A_u (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.94 _ _ true\n", + "/data/abs/furan_CC3_aug-cc-pVDZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.00 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.62 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.55 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.73 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.39 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.94 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.51 _ _ false\n", + "/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.25 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.07 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n", + "/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.53 _ _ false\n 1 1 A^\\prime 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n 1 1 A^\\prime 1 3 \\Sigma_u^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.11 _ _ false\n 1 1 A^\\prime 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n", + "/data/abs/methanimine_FCI_aug-cc-pVTZ.dat": "# Molecule : Methanimine\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 4.65 _ _ false\n", + "/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.49 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.10 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.50 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.07 _ _ false\n", + "/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.08 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.39 _ _ false\n", + "/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.00 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.54 _ _ false\n", + "/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.98 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.61 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.14 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.62 _ _ false\n", + "/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.89 _ _ false\n", + "/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : MRCC\n# method : TBE,aug-cc-pVTZ \n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.31 91.3 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 97.9 _ false\n", + "/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.40 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.45 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.56 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.32 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.36 _ _ false\n", + "/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.61 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.89 _ _ false\n", + "/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{NH2}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_1 1 2 A_1 _ 2.12 _ _ false\n", + "/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.88 _ _ false\n", + "/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.71 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.36 _ _ false\n", + "/data/abs/furan_CC3_aug-cc-pVQZ.dat": "# Molecule : Furan\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 6.10 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.34 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 6.65 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.49 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 6.05 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.17 _ _ false\n", + "/data/abs/imidazole_CC3_aug-cc-pVQZ.dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.73 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.41 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.53 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 6.86 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.70 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.75 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.33 _ _ false\n", + "/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.84 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.23 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.64 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.97 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.35 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.30 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 4p) 5.91 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n", + "/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.60 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.14 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.51 _ _ false\n", + "/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.71 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.63 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.42 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.36 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n", + "/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : MS-CASPT2,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.21 _ _ false\n", + "/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 4p) 6.23 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};n \\rightarrow 4s) 6.28 _ _ false\n", + "/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.91 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.30 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V}; n,n \\rightarrow \\pi^\\star,\\pi^\\star) 7.26 _ _ true\n 1 1 A_g 2 1 B_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.73 _ _ false\n 1 1 A_g 1 1 B_u (\\mathrm{R}; n \\rightarrow 3p) 7.74 _ _ false\n", + "/data/abs/isobutene_CCSDT_6-31+G(d).dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3s) 6.77 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow 3p) 7.17 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n", + "/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.16 _ _ false\n", + "/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{BeF}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 4.15 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.21 _ _ false\n", + "/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.51 _ _ false\n", + "/data/abs/ccl2_CC3_aug-cc-pVQZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.37 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.21 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.30 _ _ false\n", + "/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.40 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.68 _ _ false\n", + "/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- _ 5.47 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u _ 5.69 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ _ 4.07 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u _ 4.85 _ _ false\n", + "/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Cyanogen\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.72 _ _ false\n", + "/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Hexatriene\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVTZ\n# geom : CCSD(T),aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi\\rightarrow \\pi^\\star,\\pi^\\star) 5.67 _ _ false\n", + "/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : SC-NEVPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 8.15 _ _ false\n 1 1 A_g 3 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 9.12 _ _ false\n", + "/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.29 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.97 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.63 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.95 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.28 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.76 _ _ false\n", + "/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Diazomethane\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.07 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.45 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.83 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.03 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.31 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.80 _ _ false\n", + "/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi,\\pi) 6.70 _ _ false\n", + "/data/abs/ccl2_CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.27 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.20 _ _ false\n", + "/data/abs/pyridine_CC3_aug-cc-pVDZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.64 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.74 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.32 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 7.34 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.34 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.47 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.83 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.08 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Tetrazine\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.61 _ _ false\n 1 1 A_g 1 1 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 6.15 _ _ false\n 1 1 A_g 1 3 B_{3g} (n,n \\rightarrow \\pi^\\star_1,\\pi^\\star_2) 5.51 _ _ false\n", + "/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.24 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.94 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n", + "/data/abs/ethylene_CC3_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.35 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.03 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.24 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 7.98 _ _ false\n", + "/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 7.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.05 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 4s) 9.65 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.14 _ _ false\n", + "/data/abs/thiopropynal_FCI_6-31+G(d).dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 2.08 _ _ false\n", + "/data/abs/acetylene_exp.dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 7.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\pi \\rightarrow \\pi^\\star) 5.2 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\pi \\rightarrow \\pi^\\star) 6.0 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\pi \\rightarrow \\pi^\\star) 7.1 _ _ false\n", + "/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : MOLPRO\n# method : NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.69 _ _ false\n 1 1 A_1 3 1 A_1 (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 7.83 _ _ false\n 1 1 A_1 2 1 B_1 (\\pi \\rightarrow 3p) 7.45 _ _ false\n 1 1 A_1 4 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.97 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 4.60 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 2 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.33 _ _ false\n 1 1 A_1 2 3 B_2 (\\pi \\rightarrow \\pi^\\star) 6.29 _ _ false\n", + "/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.58 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{R};\\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{R};\\pi \\rightarrow 3p) 8.02 _ _ false\n", + "/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 4.76 _ _ false\n", + "/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.57 _ _ false\n 1 1 A_1 1 1 E (\\mathrm{R};n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R};n \\rightarrow 3p) 9.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};n \\rightarrow 3s) 9.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};n \\rightarrow 3s) 6.27 _ _ false\n", + "/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenethione\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.57 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.88 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 5.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R};n \\rightarrow 3p) 6.04 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.45 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n", + "/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.42 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.38 _ _ false\n", + "/data/abs/water_CIS(D\u221e)_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CIS(D\u221e),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.18 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.84 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.52 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.86 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.72 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.15 _ _ false\n", + "/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),t-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 5.84 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.14 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.41 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.20 _ _ false\n", + "/data/abs/cyanoacetylene_FCI_6-31+G(d).dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- _ 6.02 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta _ 6.28 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ _ 4.45 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta _ 5.32 _ _ false\n", + "/data/abs/hpo_TBE(Full)_CBS.dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVDZ.dat": "# Molecule : Acrolein\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.75 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s) 6.99 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienone\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.58 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.34 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.52 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.31 _ _ false\n", + "/data/abs/pyridazine_TBE(Full)_CBS.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.83 89.0 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.38 86.9 _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 85.8 0.016 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.72 86.2 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.21 88.5 0.001 false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 87.0 0.004 false\n 1 1 A_1 2 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.74 90.6 0.010 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.20 97.1 _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.12 96.2 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.35 98.5 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.81 97.3 _ false\n", + "/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.29 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.10 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.90 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.75 _ _ false\n", + "/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.10 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.92 _ _ false\n", + "/data/abs/isobutene_TBE(Full)_CBS.dat": "# Molecule : Isobutene\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.48 94.1 0.006 false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.00 94.2 0.228 false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.54 98.9 _ false\n", + "/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.13 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.79 _ _ false\n", + "/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.23 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.58 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.56 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.96 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.22 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow \\pi^\\star) 3.93 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 5.39 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 6.84 _ _ false\n", + "/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.89 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.42 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.37 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.68 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.08 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.66 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n", + "/data/abs/sicl2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.91 92.1 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.48 98.7 _ false\n", + "/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Streptocyanine-C1\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.69 _ _ false\n", + "/data/abs/hcf_CC3_aug-cc-pV5Z.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.49 _ _ false\n", + "/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Pyridazine\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.28 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 3s) 6.65 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.10 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.53 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.62 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.19 _ _ false\n", + "/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : CC3(Full),aug-cc-pCVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 _ _ false\n", + "/data/abs/hccl_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.98 _ _ false\n", + "/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.32 _ _ false\n", + "/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.21 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.04 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.71 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.85 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.90 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.22 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.31 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.98 _ _ false\n", + "/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_{1g} 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_{1g} 1 1 E_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 6.52 _ _ false\n 1 1 A_{1g} 1 1 A_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.08 _ _ false\n 1 1 A_{1g} 1 1 E_{2u} (\\mathrm{R}; \\pi \\rightarrow 3p) 7.15 _ _ false\n 1 1 A_{1g} 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_{1g} 1 3 E_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_{1g} 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CASPT2,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.38 _ _ false\n", + "/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow \\pi^\\star) 4.36 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (n \\rightarrow 3s) 6.41 _ _ false\n 1 1 A_1 2 1 B_2 _ 6.68 _ _ false\n 1 1 A_1 3 1 B_2 (n \\rightarrow 3p) 6.94 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 7.03 _ _ false\n 1 1 A_1 3 1 A_1 (\\pi \\rightarrow \\pi^\\star) 8.51 _ _ false\n", + "/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Pyridine\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.31 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.10 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.54 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{R};n \\rightarrow 3s) 7.04 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 6.92 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 7.47 _ _ false\n 1 1 A_1 4 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.49 _ _ true\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.49 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.82 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_1 2 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 2 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n", + "/data/abs/butadiene_CC3_aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n 1 1 A_g 1 1 B_g (\\pi \\rightarrow 3s) 6.35 _ _ false\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n 1 1 A_g 1 1 A_u (\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_g 2 1 A_u (\\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_g 2 1 B_u (\\pi \\rightarrow 3p) 7.54 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 3.37 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 1 3 B_g (\\pi \\rightarrow 3s) 6.30 _ _ false\n", + "/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrrole\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.36 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.08 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.15 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.44 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 5.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.06 _ _ false\n", + "/data/abs/cyanoformaldehyde_exp.dat": "# Molecule : Cyanoformaldehyde\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.26 _ _ false\n", + "/data/abs/no_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{NO}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Pi 1 2 \\Sigma^+ _ 6.12 _ _ false\n 1 2 \\Pi 2 2 \\Sigma^+ _ 7.28 _ _ false\n", + "/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 10.86 _ _ false\n", + "/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Ethylene\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\pi \\rightarrow 3s) 7.39 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\pi \\rightarrow \\pi^\\star) 7.91 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\pi \\rightarrow 3p) 8.05 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\pi \\rightarrow 3s) 7.29 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\pi \\rightarrow 3p) 8.01 _ _ false\n", + "/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.22 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.20 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.31 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.13 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.30 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.19 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.85 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.76 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.67 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.93 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.41 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n", + "/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : CFOUR\n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.62 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.88 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.94 _ _ false\n", + "/data/abs/cf2_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 94.7 _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 99.1 _ false\n", + "/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : CFOUR\n# method : CC3,d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi \\rightarrow \\pi^\\star) 6.67 _ _ false\n", + "/data/abs/benzene_CCSDT_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.42 _ _ false\n", + "/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.72 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R};n \\rightarrow 3s/3p) 6.48 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.04 _ _ false\n", + "/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A^\\prime 1 3 A{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.60 _ _ false\n", + "/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat": "# Molecule : Carbon trimer\n# Comment : \n# code : \n# method : PC-NEVPT2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.25 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 5.99 _ _ false\n", + "/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.73 _ _ true\n 1 1 A^\\prime 3 1 A^\\prime (n \\rightarrow 3s/3p) 6.36 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.14 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/allyl_TBE_aug-cc-pVTZ.dat": "# Molecule : Allyl\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A_2 1 2 B_1 _ 3.39 _ _ false\n 1 2 A_2 1 2 A_1 _ 4.99 _ _ false\n", + "/data/abs/ketene_FCI_aug-cc-pVTZ.dat": "# Molecule : Ketene\n# Comment : \n# code : MRCC\n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow \\pi^\\star) 3.86 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 6.01 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 7.18 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow \\pi^\\star) 3.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.61 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 5.79 _ _ false\n 1 1 A_1 2 3 A_2 (\\pi \\rightarrow 3p) 7.12 _ _ false\n", + "/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.07 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.38 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.52 _ _ false\n", + "/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.15 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.75 _ _ false\n", + "/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 8.24 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.73 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.82 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.79 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.33 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.56 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.97 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.21 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.03 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 9.53 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.29 _ _ false\n", + "/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.05 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.81 _ _ false\n", + "/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.51 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.76 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.03 _ _ false\n", + "/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.79 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.24 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n", + "/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CC3(Full),aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.87 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.74 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.58 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow3p) 7.73 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.90 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.17 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/hsif_CC3_aug-cc-pVDZ.dat": "# Molecule : \\ce{HSiF}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.08 _ _ false\n", + "/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Glyoxal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 A_u (n \\rightarrow \\pi^\\star) 2.88 _ _ false\n 1 1 A_g 1 1 B_g (n \\rightarrow \\pi^\\star) 4.25 _ _ false\n 1 1 A_g 2 1 A_g (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 6.35 _ _ true\n 1 1 A_g 2 1 B_g (n \\rightarrow \\pi^\\star) 6.61 _ _ false\n 1 1 A_g 1 1 B_u (n \\rightarrow 3p) 7.69 _ _ false\n 1 1 A_g 1 3 A_u (n \\rightarrow \\pi^\\star) 2.49 _ _ false\n 1 1 A_g 1 3 B_g (n \\rightarrow \\pi^\\star) 3.89 _ _ false\n 1 1 A_g 1 3 B_u (\\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 3 A_g (\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n", + "/data/abs/hpo_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPO}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.47 _ _ false\n", + "/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : Dalton\n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.20 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.84 _ _ false\n", + "/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.35 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.91 _ _ false\n", + "/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat": "# Molecule : Acetone\n# Comment : \n# code : Gaussian\n# method : CIS(D),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.51 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 6.83 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.04 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 6.93 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.15 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : U-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.74 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.84 _ _ false\n", + "/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BS}\n# Comment : \n# code : \n# method : RO-CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.48 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.93 _ _ false\n", + "/data/abs/carbonylfluoride_CC3_6-31+G(d).dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.33 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.03 _ _ false\n", + "/data/abs/pyrazine_TBE_CBS_double.dat": "# Molecule : Pyrazine\n# Comment : \n# code : \n# method : TBE,CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g double 8.04 12 _ false\n 1 1 A_g 3 1 A_g double 8.69 71 _ false\n", + "/data/abs/formylfluoride_CCSDT_6-31+G(d).dat": "# Molecule : Formylfluoride\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 6.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.70 _ _ false\n", + "/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Thiophene\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.65 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.96 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.14 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.14 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.25 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.50 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 5.95 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.09 _ _ false\n", + "/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{CO+}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 \\Sigma^+ 1 2 \\Pi _ 3.29 _ _ false\n 1 2 \\Sigma^+ 2 2 \\Sigma^+ _ 6.02 _ _ false\n", + "/data/abs/water_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.65 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.43 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 10.00 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.28 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.26 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.56 _ _ false\n", + "/data/abs/cyanogen_FCI_6-31+G(d).dat": "# Molecule : Cyanogen\n# Comment : \n# code : \n# method : FCI,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Sigma_u^- _ 6.58 _ _ false\n 1 1 \\Sigma_g^+ 1 1 \\Delta_u _ 6.87 _ _ false\n 1 1 \\Sigma_g^+ 1 3 \\Sigma_u^+ _ 4.91 _ _ false\n", + "/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Methylenecyclopropene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.86 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3s) 5.59 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.13 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.26 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.84 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.87 _ _ false\n", + "/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CCSDT,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.80 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat": "# Molecule : Formaldehyde\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 3 1 A_1 (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 11.49 5 _ false\n", + "/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Tetrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.64 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.96 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.26 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.84 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.77 _ _ false\n 1 1 A_g 2 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.96 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.66 _ _ false\n 1 1 A_g 1 3 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.31 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.27 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.53 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 2 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.28 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.52 _ _ false\n", + "/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Propynal\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.16 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.81 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.66 _ _ false\n", + "/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat": "# Molecule : Hydrogen chloride\n# Comment : \n# code : MRCC\n# method : CCSDTQ,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{CT}) 7.84 _ _ false\n", + "/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat": "# Molecule : Formylfluoride\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.93 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/hccl_FCI_aug-cc-pVDZ.dat": "# Molecule : \\ce{HCCl}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.04 _ _ false\n", + "/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat": "# Molecule : Pyrazine\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.23 _ _ false\n 1 1 A_g 1 1 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.15 _ _ false\n 1 1 A_g 1 1 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.00 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{R}; n \\rightarrow 3s) 6.83 _ _ false\n 1 1 A_g 1 1 B_{1g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.14 _ _ false\n 1 1 A_g 1 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.96 _ _ false\n 1 1 A_g 2 1 B_{1g} (\\mathrm{R}; \\pi \\rightarrow 3s) 7.26 _ _ false\n 1 1 A_g 2 1 B_{2u} (\\mathrm{R}; n \\rightarrow 3p) 7.44 _ _ false\n 1 1 A_g 2 1 B_{1u} (\\mathrm{R}; n \\rightarrow 3p) 7.60 _ _ false\n 1 1 A_g 3 1 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.20 _ _ false\n 1 1 A_g 1 3 B_{3u} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.70 _ _ false\n 1 1 A_g 1 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.19 _ _ false\n 1 1 A_g 1 3 B_{2u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n 1 1 A_g 1 3 A_u (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.16 _ _ false\n 1 1 A_g 1 3 B_{2g} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.21 _ _ false\n 1 1 A_g 2 3 B_{1u} (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.35 _ _ false\n", + "/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCF}\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.58 _ _ false\n", + "/data/abs/pyrrole_CC3_6-31+G(d).dat": "# Molecule : Pyrrole\n# Comment : \n# code : CFOUR\n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\pi \\rightarrow 3s) 5.25 _ _ false\n 1 1 A_1 1 1 B_1 (\\pi \\rightarrow 3p) 5.99 _ _ false\n 1 1 A_1 2 1 A_2 (\\pi \\rightarrow 3p) 6.27 _ _ false\n 1 1 A_1 1 1 B_2 (\\pi \\rightarrow \\pi^\\star) 6.33 _ _ false\n 1 1 A_1 2 1 A_1 (\\pi \\rightarrow \\pi^\\star) 6.43 _ _ false\n 1 1 A_1 2 1 B_2 (\\pi \\rightarrow 3p) 7.20 _ _ false\n 1 1 A_1 1 3 B_2 (\\pi \\rightarrow \\pi^\\star) 4.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\pi \\rightarrow 3s) 5.22 _ _ false\n 1 1 A_1 1 3 A_1 (\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\pi \\rightarrow 3p) 5.91 _ _ false\n", + "/data/abs/water_CC2_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.23 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.89 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.58 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 6.91 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 8.77 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.20 _ _ false\n", + "/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Carbon monoxide\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.45 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.98 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.11 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Sigma^+ (\\mathrm{R}) 10.72 _ _ false\n 1 1 \\Sigma^+ 3 1 \\Sigma^+ (\\mathrm{R}) 11.34 _ _ false\n 1 1 \\Sigma^+ 2 1 \\Pi (\\mathrm{R}) 11.46 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Pi (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.29 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.47 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.81 _ _ false\n 1 1 \\Sigma^+ 2 3 \\Sigma^+ (\\mathrm{R}) 10.33 _ _ false\n", + "/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat": "# Molecule : Thioacrolein\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.11 86.4 0.000 false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.91 96.9 _ false\n", + "/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Cyclopropenone\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.18 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.36 _ _ false\n 1 1 A_1 3 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.07 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.19 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.13 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.88 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.01 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.39 _ _ false\n", + "/data/abs/cf2_FCI_aug-cc-pVTZ.dat": "# Molecule : \\ce{CF2}\n# Comment : \n# code : \n# method : FCI,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 5.09 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.77 _ _ false\n", + "/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat": "# Molecule : Acetone\n# Comment : \n# code : Q-CHEM\n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.39 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 7.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3p) 7.50 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.06 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/water_CCSD_aug-cc-pVTZ.dat": "# Molecule : Water\n# Comment : \n# code : \n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.60 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.36 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.96 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; n \\rightarrow 3s) 7.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; n \\rightarrow 3p) 9.20 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{R}; n \\rightarrow 3s) 9.49 _ _ false\n", + "/data/abs/benzene_CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 1 1 E_{2g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 8.43 _ _ false\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.54 _ _ false\n", + "/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat": "# Molecule : Water\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (n \\rightarrow 3s) 7.67 _ _ false\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3p) 9.44 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3s) 9.95 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 3s) 7.31 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3p) 9.28 _ _ false\n 1 1 A_1 1 3 A_1 (n \\rightarrow 3s) 9.57 _ _ false\n", + "/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat": "# Molecule : Dinitrogen\n# Comment : \n# code : Dalton\n# method : CC3(Full),d-aug-cc-pVQZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 9.32 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.87 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 10.27 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_g^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.28 _ _ false\n 1 1 \\Sigma_g 1 1 \\Pi_u (\\mathrm{R}) 12.90 _ _ false\n 1 1 \\Sigma_g 1 1 \\Sigma_u^+ (\\mathrm{R}; n \\rightarrow \\sigma^\\star) 12.96 _ _ false\n 1 1 \\Sigma_g 2 1 \\Pi_u (\\mathrm{R}) 13.31 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.70 _ _ false\n 1 1 \\Sigma_g 1 3 \\Pi_g (\\mathrm{V}; n \\rightarrow \\pi^\\star) 8.03 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 8.86 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 9.67 _ _ false\n", + "/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.74 _ 0.002 false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.50 _ 0.026 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.02 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.45 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/f2bo_TBE_aug-cc-pVTZ.dat": "# Molecule : \\ce{F2BO}\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 B_2 1 2 B_1 _ 0.73 _ _ false\n 1 2 B_2 1 2 A_1 _ 2.80 _ _ false\n", + "/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Carbonylfluoride\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.48 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 7.24 _ _ false\n", + "/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadiene\n# Comment : \n# code : \n# method : SOS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.68 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.91 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.50 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.58 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R};\\pi \\rightarrow 3p) 6.66 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.15 _ _ true\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.47 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.11 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R};\\pi \\rightarrow 3s) 5.89 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R};\\pi \\rightarrow 3p) 6.48 _ _ false\n", + "/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDTQ,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n", + "/data/abs/silylidene_TBE_aug-cc-pVTZ.dat": "# Molecule : Silylidene\n# Comment : \n# code : \n# method : TBE,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}) 2.11 92.3 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R}) 3.78 88.0 _ false\n", + "/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat": "# Molecule : Octatetraene\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.57 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.80 _ _ true\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.47 _ _ true\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.83 _ _ true\n", + "/data/abs/ccl2_CC3_aug-cc-pVTZ.dat": "# Molecule : \\ce{CCl2}\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.61 _ 0.002 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}) 4.35 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 1.20 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V}) 4.28 _ _ false\n", + "/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat": "# Molecule : Butadiene\n# Comment : \n# code : \n# method : SOS-ADC(2) [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 1 1 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.30 _ _ false\n 1 1 A_g 1 1 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.54 _ _ false\n 1 1 A_g 2 1 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.37 _ _ false\n 1 1 A_g 1 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 6.88 _ _ false\n 1 1 A_g 2 1 A_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A_g 2 1 B_u (\\mathrm{R};\\pi \\rightarrow 3p) 7.84 _ _ false\n 1 1 A_g 1 3 B_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.54 _ _ false\n 1 1 A_g 1 3 A_g (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 A_g 1 3 B_g (\\mathrm{R};\\pi \\rightarrow 3s) 6.51 _ _ false\n", + "/data/abs/acetylene_CCSDTQ_6-31+G(d).dat": "# Molecule : Acetylene\n# Comment : \n# code : \n# method : CCSDTQ,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.40 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.73 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.57 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n", + "/data/abs/propynal_CC3_aug-cc-pVDZ.dat": "# Molecule : Propynal\n# Comment : \n# code : CFOUR\n# method : CC3,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (\\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 3.50 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.40 _ _ false\n", + "/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.85 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.16 _ _ false\n", + "/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat": "# Molecule : Carbon dimer\n# Comment : \n# code : \n# method : CCSDT,aug-cc-pVDZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g^+ 1 1 \\Delta_g (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.63 _ _ false\n 1 1 \\Sigma_g^+ 2 1 \\Sigma_g^+ (\\pi,\\pi \\rightarrow \\sigma,\\sigma) 2.87 _ _ false\n", + "/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : ORCA\n# method : STEOM-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 2.06 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 1.79 _ _ false\n", + "/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat": "# Molecule : Furan\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.12 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.64 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.82 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.29 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.41 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.59 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.08 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.61 _ _ false\n", + "/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Cyclopropene\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.86 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.94 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.48 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 6.60 _ _ false\n", + "/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : SOS-CC2 [TM],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.97 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 7.28 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.82 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.33 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.55 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.21 _ _ false\n", + "/data/abs/imidazole_CCSDT_6-31+G(d).dat": "# Molecule : Imidazole\n# Comment : \n# code : CFOUR\n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.77 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\pi \\rightarrow \\pi^\\star) 6.51 _ _ false\n 1 1 A^\\prime 2 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.66 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\pi \\rightarrow 3p) 7.02 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 4.81 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\pi \\rightarrow 3s) 5.72 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A^\\prime 2 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 6.46 _ _ false\n", + "/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat": "# Molecule : Nitroxyl\n# Comment : \n# code : \n# method : EOM-MP2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.74 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}) 6.33 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 0.84 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.73 _ _ false\n", + "/data/abs/ammonia_exp.dat": "# Molecule : Ammonia\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 3s) 6.38 _ _ false\n 1 1 A_1 1 1 E (n \\rightarrow 3p) 7.90 _ _ false\n 1 1 A_1 2 1 A_1 (n \\rightarrow 3p) 8.14 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 3s) 6.02 _ _ true\n", + "/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat": "# Molecule : Thioformaldehyde\n# Comment : \n# code : MRCC\n# method : CCSDR(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 2.22 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{R};n \\rightarrow 4s) 5.90 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.50 _ _ false\n", + "/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat": "# Molecule : \\ce{SiCl2}\n# Comment : \n# code : Q-CHEM\n# method : ADC(2),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 3.95 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};\\sigma \\rightarrow \\pi^\\star) 2.35 _ _ false\n", + "/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat": "# Molecule : Cyclopentadienethione\n# Comment : \n# code : \n# method : ADC(2.5),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#5,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.59 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.51 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.70 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.32 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 1.76 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 2.37 _ _ false\n", + "/data/abs/pyrimidine_TBE(Full)_CBS.dat": "# Molecule : Pyrimidine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.45 88.6 0.005 false\n 1 1 A_1 1 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.86 88.5 _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.37 86.3 0.028 false\n 1 1 A_1 2 1 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 5.92 86.7 _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 6.27 86.7 0.005 false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; n \\rightarrow 3s) 6.74 90.3 0.005 false\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.87 91.5 0.036 false\n 1 1 A_1 1 3 B_1 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.10 96.8 _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.52 98.3 _ true\n 1 1 A_1 1 3 A_2 (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.67 96.5 _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.96 97.4 _ false\n", + "/data/abs/difluorodiazirine_TBE(Full)_CBS.dat": "# Molecule : Difluorodiazirine\n# Comment : \n# code : \n# method : TBE(Full),CBS\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.73 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.98 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 8.54 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{V};n \\rightarrow \\pi^\\star) 3.03 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.46 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.81 _ _ false\n", + "/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : Cyanoacetylene\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.01 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 6.18 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.44 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.54 _ _ false\n", + "/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat": "# Molecule : Acrolein\n# Comment : \n# code : \n# method : CC3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.74 _ _ false\n 1 1 A^\\prime 2 1 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.65 _ _ false\n 1 1 A^\\prime 3 1 A^\\prime (\\mathrm{R}; n \\rightarrow 3s) 7.07 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 3.46 _ _ false\n 1 1 A^\\prime 1 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.94 _ _ false\n 1 1 A^\\prime 2 3 A^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.19 _ _ false\n", + "/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat": "# Molecule : Thiophene\n# Comment : \n# code : Dalton\n# method : CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 2 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.78 _ _ false\n 1 1 A_1 1 1 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.12 _ _ false\n 1 1 A_1 1 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.22 _ _ false\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.31 _ _ false\n 1 1 A_1 2 1 A_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.32 _ _ false\n 1 1 A_1 2 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.56 _ _ false\n 1 1 A_1 2 1 B_2 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.38 _ _ false\n 1 1 A_1 3 1 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.57 _ _ false\n 1 1 A_1 1 3 B_2 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.85 _ _ false\n 1 1 A_1 1 3 A_1 (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.77 _ _ false\n 1 1 A_1 1 3 B_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 6.12 _ _ false\n 1 1 A_1 1 3 A_2 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.16 _ _ false\n", + "/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat": "# Molecule : \\ce{H2PS}\n# Comment : \n# code : \n# method : RO-CCSD,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 2 A^\\prime 1 2 A^{\\prime\\prime} _ 1.14 _ _ false\n 1 2 A^\\prime 2 2 A^\\prime _ 2.77 _ _ false\n", + "/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat": "# Molecule : Nitrosomethane\n# Comment : \n# code : \n# method : CC3,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 2 1 A^\\prime (n,n \\rightarrow \\pi^\\star,\\pi^\\star) 5.73 2 _ false\n", + "/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat": "# Molecule : Ethylene\n# Comment : \n# code : \n# method : CCSDTQP,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_g 2 1 A_g (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 13.39 _ _ false\n", + "/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat": "# Molecule : Diacetylene\n# Comment : \n# code : Q-CHEM\n# method : ADC(3),aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma_g 1 1 \\Sigma_u^- (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.95 _ _ false\n 1 1 \\Sigma_g 1 1 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.22 _ _ false\n 1 1 \\Sigma_g 1 3 \\Sigma_u^+ (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 3.79 _ _ false\n 1 1 \\Sigma_g 1 3 \\Delta_u (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 4.43 _ _ false\n", + "/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat": "# Molecule : Benzene\n# Comment : \n# code : \n# method : XMS-CASPT2,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_{1g} 2 1 A_{1g} (\\pi,\\pi \\rightarrow \\pi^\\star,\\pi^\\star) 10.77 _ _ false\n", + "/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat": "# Molecule : Beryllium\n# Comment : \n# code : \n# method : NEVPT2,aug-cc-pVQZ\n# geom : \n# set : QUEST#2,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 S 1 1 D (2s,2s \\rightarrow 2p,2p) 7.10 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3(Full),aug-cc-pV5Z\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.12 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.29 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.76 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.94 _ _ false\n", + "/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat": "# Molecule : Triazine\n# Comment : \n# code : \n# method : CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1^\\prime 1 1 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.64 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.75 _ _ false\n 1 1 A_1^\\prime 1 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.72 _ _ false\n 1 1 A_1^\\prime 1 1 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.89 _ _ false\n 1 1 A_1^\\prime 2 1 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.32 _ _ false\n 1 1 A_1^\\prime 1 1 E^\\prime (\\mathrm{R}; n \\rightarrow 3s) 6.87 _ _ false\n 1 1 A_1^\\prime 2 1 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 7.71 _ _ false\n 1 1 A_1^\\prime 2 1 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 7.63 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.32 _ _ false\n 1 1 A_1^\\prime 1 3 E^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.46 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^{\\prime\\prime} (\\mathrm{V}; n \\rightarrow \\pi^\\star) 4.65 _ _ false\n 1 1 A_1^\\prime 1 3 A_1^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 A_1^\\prime 1 3 E^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 5.88 _ _ false\n 1 1 A_1^\\prime 1 3 A_2^\\prime (\\mathrm{V}; \\pi \\rightarrow \\pi^\\star) 6.76 _ _ false\n", + "/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat": "# Molecule : Isobutene\n# Comment : \n# code : CFOUR\n# method : CCSDT-3,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 B_1 (\\mathrm{R}; \\pi \\rightarrow 3s) 6.47 _ _ false\n 1 1 A_1 2 1 A_1 (\\mathrm{R}; \\pi \\rightarrow 3p) 7.01 _ _ false\n", + "/data/abs/thiopropynal_exp.dat": "# Molecule : Thiopropynal\n# Comment : \n# code : \n# method : experimental,CBS\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#3,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.82 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (n \\rightarrow \\pi^\\star) 1.64 _ _ false\n", + "/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat": "# Molecule : Hydrogen sulfide\n# Comment : \n# code : Dalton\n# method : CC3,d-aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ \n# set : QUEST#1,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A_1 1 1 A_2 (n \\rightarrow 4p) 6.17 _ _ false\n 1 1 A_1 1 1 B_1 (n \\rightarrow 4s) 6.24 _ _ false\n 1 1 A_1 1 3 A_2 (n \\rightarrow 4p) 5.81 _ _ false\n 1 1 A_1 1 3 B_1 (n \\rightarrow 4s) 5.88 _ _ false\n", + "/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat": "# Molecule : \\ce{HCP}\n# Comment : \n# code : \n# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,1\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 \\Sigma^+ 1 1 \\Sigma^- (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.91 _ _ false\n 1 1 \\Sigma^+ 1 1 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 5.12 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Sigma^+ (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 3.30 _ _ false\n 1 1 \\Sigma^+ 1 3 \\Delta (\\mathrm{V};\\pi \\rightarrow \\pi^\\star) 4.39 _ _ false\n", + "/data/abs/hps_CCSDT_6-31+G(d).dat": "# Molecule : \\ce{HPS}\n# Comment : \n# code : \n# method : CCSDT,6-31+G(d)\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#4,0\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 1.55 _ _ false\n", + "/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat": "# Molecule : Acetaldehyde\n# Comment : \n# code : \n# method : SCS-CC2,aug-cc-pVTZ\n# geom : CC3,aug-cc-pVTZ\n# set : QUEST#1,2\n\n# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe\n####################### ####################### ######################################## ############# ####### ##################### #############\n# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe\n 1 1 A^\\prime 1 1 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.50 _ _ false\n 1 1 A^\\prime 1 3 A^{\\prime\\prime} (\\mathrm{V};n \\rightarrow \\pi^\\star) 4.13 _ _ false\n" +} \ No newline at end of file diff --git a/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b260660 --- /dev/null +++ b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3c3e0aff --- /dev/null +++ b/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c1db1d5 --- /dev/null +++ b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c73e8e52 --- /dev/null +++ b/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..703711dc --- /dev/null +++ b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..27c0dead --- /dev/null +++ b/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4579a246 --- /dev/null +++ b/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9042449e --- /dev/null +++ b/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..bffe6f03 --- /dev/null +++ b/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..77d7b5ea --- /dev/null +++ b/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..44acd15c --- /dev/null +++ b/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..889e2adb --- /dev/null +++ b/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3_6-31+G(d).dat b/data/fluo/acetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..b3dca5cd --- /dev/null +++ b/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..26f17cc0 --- /dev/null +++ b/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat b/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b1e1a354 --- /dev/null +++ b/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6144ee09 --- /dev/null +++ b/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..04a20bed --- /dev/null +++ b/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat b/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..bdf8a39c --- /dev/null +++ b/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1851640c --- /dev/null +++ b/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae8404bc --- /dev/null +++ b/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..d69a201d --- /dev/null +++ b/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0b46c48c --- /dev/null +++ b/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59118236 --- /dev/null +++ b/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/data/fluo/acetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..6206eca9 --- /dev/null +++ b/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat b/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7016ef17 --- /dev/null +++ b/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29de0318 --- /dev/null +++ b/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cde9216e --- /dev/null +++ b/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7875f94e --- /dev/null +++ b/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5915cb33 --- /dev/null +++ b/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..906edccc --- /dev/null +++ b/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat b/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..734b8f85 --- /dev/null +++ b/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat b/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd74134d --- /dev/null +++ b/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1b830dc --- /dev/null +++ b/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..beeb6a09 --- /dev/null +++ b/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3633f690 --- /dev/null +++ b/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f090e92 --- /dev/null +++ b/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..108e7f61 --- /dev/null +++ b/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/acetylene_TBE(Full)_CBS.dat b/data/fluo/acetylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..e345bbdc --- /dev/null +++ b/data/fluo/acetylene_TBE(Full)_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat b/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e175cd48 --- /dev/null +++ b/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c0ad4e1 --- /dev/null +++ b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..63c85282 --- /dev/null +++ b/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.73 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..96cf18ea --- /dev/null +++ b/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.25 _ _ false diff --git a/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..155cfb26 --- /dev/null +++ b/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..271bdfe9 --- /dev/null +++ b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f70371ad --- /dev/null +++ b/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a90f68bf --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..fd84139f --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e4ba7196 --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7d958098 --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63e88e0d --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5d294015 --- /dev/null +++ b/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..651f812d --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2ae96ed --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..c9b074df --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..771eb40e --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..47781d41 --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..48c9c935 --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..978f742b --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03df06e1 --- /dev/null +++ b/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15fe861e --- /dev/null +++ b/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a78d0e91 --- /dev/null +++ b/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..bb5c7f45 --- /dev/null +++ b/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..00d07385 --- /dev/null +++ b/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..feb00eb1 --- /dev/null +++ b/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : MOLPRO +# method : NEVPT2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d460b09 --- /dev/null +++ b/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76bf9d99 --- /dev/null +++ b/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b7aae4f --- /dev/null +++ b/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f05f36de --- /dev/null +++ b/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..577f8dad --- /dev/null +++ b/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat b/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..68a95a14 --- /dev/null +++ b/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17c783bd --- /dev/null +++ b/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c831c85e --- /dev/null +++ b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-Chem +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d9b1c03d --- /dev/null +++ b/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..607224f5 --- /dev/null +++ b/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8bff9c25 --- /dev/null +++ b/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e16c40fb --- /dev/null +++ b/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..862b2dbc --- /dev/null +++ b/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e9adc41a --- /dev/null +++ b/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..65bd79af --- /dev/null +++ b/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/data/fluo/cyanogen_CC3_6-31+G(d).dat b/data/fluo/cyanogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..dfecd068 --- /dev/null +++ b/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat b/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..0066557e --- /dev/null +++ b/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat b/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..00c24c96 --- /dev/null +++ b/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat b/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..206c845e --- /dev/null +++ b/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7f1742a --- /dev/null +++ b/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..679a3465 --- /dev/null +++ b/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat b/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c718e25b --- /dev/null +++ b/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c81fe3cc --- /dev/null +++ b/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7f7a0567 --- /dev/null +++ b/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..87936b26 --- /dev/null +++ b/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1a8852c2 --- /dev/null +++ b/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.18 _ _ false diff --git a/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/data/fluo/cyanogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..89da2fda --- /dev/null +++ b/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.28 _ _ false diff --git a/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat b/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7b87eefa --- /dev/null +++ b/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.20 _ _ false diff --git a/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31df8810 --- /dev/null +++ b/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : CFOUR +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6526b6b --- /dev/null +++ b/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Dalton +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aff8a310 --- /dev/null +++ b/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : Gaussian +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91f4fe11 --- /dev/null +++ b/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/data/fluo/cyanogen_FCI_6-31+G(d).dat b/data/fluo/cyanogen_FCI_6-31+G(d).dat new file mode 100644 index 00000000..3c7fd40d --- /dev/null +++ b/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.31 _ _ false diff --git a/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat b/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8c95ebce --- /dev/null +++ b/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a07bb0ba --- /dev/null +++ b/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false diff --git a/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb81368e --- /dev/null +++ b/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09a6f926 --- /dev/null +++ b/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1da6445 --- /dev/null +++ b/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c6726c9 --- /dev/null +++ b/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : ORCA +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/data/fluo/cyanogen_TBE(Full)_CBS.dat b/data/fluo/cyanogen_TBE(Full)_CBS.dat new file mode 100644 index 00000000..41d0e134 --- /dev/null +++ b/data/fluo/cyanogen_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false diff --git a/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat b/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d44108b2 --- /dev/null +++ b/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#3,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..809e9982 --- /dev/null +++ b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6b82c4ba --- /dev/null +++ b/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f6e3fea4 --- /dev/null +++ b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b17a7293 --- /dev/null +++ b/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ce74267 --- /dev/null +++ b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b97a58dd --- /dev/null +++ b/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d9ccbbb4 --- /dev/null +++ b/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..efb4b021 --- /dev/null +++ b/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..08e6597c --- /dev/null +++ b/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..75d44a90 --- /dev/null +++ b/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/diazomethane_CC3_6-31+G(d).dat b/data/fluo/diazomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f7eb57ce --- /dev/null +++ b/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..730bf8d5 --- /dev/null +++ b/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat b/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ef26ebaf --- /dev/null +++ b/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..218c5d0a --- /dev/null +++ b/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..72f20d67 --- /dev/null +++ b/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2da3ad49 --- /dev/null +++ b/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79376475 --- /dev/null +++ b/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/data/fluo/diazomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..0647a041 --- /dev/null +++ b/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false diff --git a/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..126654ca --- /dev/null +++ b/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8dc15769 --- /dev/null +++ b/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f106b00 --- /dev/null +++ b/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d3ab31d --- /dev/null +++ b/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4fa2e124 --- /dev/null +++ b/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8c4270d --- /dev/null +++ b/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false diff --git a/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat b/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..26be0fe8 --- /dev/null +++ b/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat b/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77a6eb1a --- /dev/null +++ b/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1283ce69 --- /dev/null +++ b/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false diff --git a/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6cfd023 --- /dev/null +++ b/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff056633 --- /dev/null +++ b/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6dc7867 --- /dev/null +++ b/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false diff --git a/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f8e0d87 --- /dev/null +++ b/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/data/fluo/diazomethane_TBE(Full)_CBS.dat b/data/fluo/diazomethane_TBE(Full)_CBS.dat new file mode 100644 index 00000000..ff769d71 --- /dev/null +++ b/data/fluo/diazomethane_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat b/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e449a51 --- /dev/null +++ b/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1066ec51 --- /dev/null +++ b/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d62c1709 --- /dev/null +++ b/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e513112 --- /dev/null +++ b/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9993c1dd --- /dev/null +++ b/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0917a721 --- /dev/null +++ b/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..37c32bef --- /dev/null +++ b/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb616e8f --- /dev/null +++ b/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8c29620d --- /dev/null +++ b/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..cc8659cb --- /dev/null +++ b/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3c3b7c18 --- /dev/null +++ b/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..a097bd7b --- /dev/null +++ b/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..e2e48f63 --- /dev/null +++ b/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/data/fluo/formaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..c9d52bc6 --- /dev/null +++ b/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9b38304f --- /dev/null +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..134a4ac0 --- /dev/null +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ef8ab98 --- /dev/null +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e327c615 --- /dev/null +++ b/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat b/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..666396ee --- /dev/null +++ b/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c4cf1c4 --- /dev/null +++ b/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..659668fe --- /dev/null +++ b/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..f17858fb --- /dev/null +++ b/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..502b80da --- /dev/null +++ b/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..40626229 --- /dev/null +++ b/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..083cb42d --- /dev/null +++ b/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5adae2a4 --- /dev/null +++ b/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b60455c --- /dev/null +++ b/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e96b600c --- /dev/null +++ b/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8154fdc --- /dev/null +++ b/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a60a53a7 --- /dev/null +++ b/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..75e61fd5 --- /dev/null +++ b/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat b/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..69bdd2bc --- /dev/null +++ b/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff003f24 --- /dev/null +++ b/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a0455b1 --- /dev/null +++ b/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false diff --git a/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f63e4b71 --- /dev/null +++ b/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false diff --git a/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91747999 --- /dev/null +++ b/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77c9337f --- /dev/null +++ b/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false diff --git a/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7920234 --- /dev/null +++ b/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/data/fluo/formaldehyde_TBE(Full)_CBS.dat b/data/fluo/formaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..491e23fd --- /dev/null +++ b/data/fluo/formaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat b/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b09d284b --- /dev/null +++ b/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6350b6b --- /dev/null +++ b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..dca332c1 --- /dev/null +++ b/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d0b1b4e --- /dev/null +++ b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a15964db --- /dev/null +++ b/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1ff1c1c --- /dev/null +++ b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..80946680 --- /dev/null +++ b/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4628d5f9 --- /dev/null +++ b/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..82cf0ff7 --- /dev/null +++ b/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6028d4fc --- /dev/null +++ b/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..56038864 --- /dev/null +++ b/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CC3_6-31+G(d).dat b/data/fluo/ketene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..ab4546eb --- /dev/null +++ b/data/fluo/ketene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/data/fluo/ketene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..72c706f9 --- /dev/null +++ b/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CC3_aug-cc-pVQZ.dat b/data/fluo/ketene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..51fe2254 --- /dev/null +++ b/data/fluo/ketene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/data/fluo/ketene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83c5eb49 --- /dev/null +++ b/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6f0fb616 --- /dev/null +++ b/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a86627fe --- /dev/null +++ b/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00408c62 --- /dev/null +++ b/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/data/fluo/ketene_CCSDT_6-31+G(d).dat b/data/fluo/ketene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..9cd214c1 --- /dev/null +++ b/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dd7fe7a8 --- /dev/null +++ b/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..340088c2 --- /dev/null +++ b/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9cb03a91 --- /dev/null +++ b/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70531714 --- /dev/null +++ b/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..794e0292 --- /dev/null +++ b/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..070822ed --- /dev/null +++ b/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false diff --git a/data/fluo/ketene_FCI_aug-cc-pVDZ.dat b/data/fluo/ketene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c183103f --- /dev/null +++ b/data/fluo/ketene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/data/fluo/ketene_FCI_aug-cc-pVTZ.dat b/data/fluo/ketene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..078a4d23 --- /dev/null +++ b/data/fluo/ketene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..299672a6 --- /dev/null +++ b/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false diff --git a/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..969cbaeb --- /dev/null +++ b/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false diff --git a/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6424fed9 --- /dev/null +++ b/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false diff --git a/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e1cf3fc --- /dev/null +++ b/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false diff --git a/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9207f24 --- /dev/null +++ b/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/data/fluo/ketene_TBE(Full)_CBS.dat b/data/fluo/ketene_TBE(Full)_CBS.dat new file mode 100644 index 00000000..5552b2c7 --- /dev/null +++ b/data/fluo/ketene_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/data/fluo/ketene_TBE_aug-cc-pVTZ.dat b/data/fluo/ketene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88fe05c4 --- /dev/null +++ b/data/fluo/ketene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a954f7e --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3d26ae6b --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10d35295 --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false diff --git a/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e14c01e0 --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false diff --git a/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4592204 --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7e00a5b6 --- /dev/null +++ b/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf0252ae --- /dev/null +++ b/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8a803bae --- /dev/null +++ b/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..59b7a3e6 --- /dev/null +++ b/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/data/fluo/nitrosomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..56d93fff --- /dev/null +++ b/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4af1158d --- /dev/null +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4339e791 --- /dev/null +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..247d624c --- /dev/null +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f5db6e61 --- /dev/null +++ b/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f0c034c --- /dev/null +++ b/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d546816 --- /dev/null +++ b/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..b5f6f178 --- /dev/null +++ b/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..600b0e01 --- /dev/null +++ b/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87c69488 --- /dev/null +++ b/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f4323c3 --- /dev/null +++ b/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb6fcb81 --- /dev/null +++ b/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f566d04 --- /dev/null +++ b/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17cefa13 --- /dev/null +++ b/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat b/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1296fe6d --- /dev/null +++ b/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c331a4d3 --- /dev/null +++ b/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8c449ef0 --- /dev/null +++ b/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false diff --git a/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f4ad737 --- /dev/null +++ b/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.51 _ _ false diff --git a/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc4aeb1b --- /dev/null +++ b/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44c2cd66 --- /dev/null +++ b/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d87ea14 --- /dev/null +++ b/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/data/fluo/nitrosomethane_TBE(Full)_CBS.dat b/data/fluo/nitrosomethane_TBE(Full)_CBS.dat new file mode 100644 index 00000000..afbb9653 --- /dev/null +++ b/data/fluo/nitrosomethane_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat b/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..54b90728 --- /dev/null +++ b/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c867c4cb --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2be4bd09 --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cc5c41f3 --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false diff --git a/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d01fdffa --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false diff --git a/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a49101e3 --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2009e1a3 --- /dev/null +++ b/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Q-CHEM +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aad8c13c --- /dev/null +++ b/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2b6d1e80 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..8f8b95c5 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pV5Z +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..012482ff --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..34f7040a --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3(Full),d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..3921248d --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.99 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..40037cf6 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a49702ac --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1ec49579 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fbe99eb9 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat b/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..36740985 --- /dev/null +++ b/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : Dalton +# method : CC3,d-aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..55d1353f --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0d6414e --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..75a307dd --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..21678a82 --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbe3a4ae --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..ed78ac3d --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d2721632 --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e12d4131 --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edecd1d0 --- /dev/null +++ b/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..323e3830 --- /dev/null +++ b/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1577dbe --- /dev/null +++ b/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6caaa166 --- /dev/null +++ b/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat b/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..389dfd85 --- /dev/null +++ b/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e71b95f9 --- /dev/null +++ b/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : FCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f4d97b9 --- /dev/null +++ b/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b82e38a --- /dev/null +++ b/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false diff --git a/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb6bba3e --- /dev/null +++ b/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.01 _ _ false diff --git a/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51b7a17b --- /dev/null +++ b/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f085e0e --- /dev/null +++ b/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat b/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat new file mode 100644 index 00000000..073b7bbe --- /dev/null +++ b/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : TBE(Full),CBS +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..61380efc --- /dev/null +++ b/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : MRCC +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#1,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/data/index.yaml b/data/index.yaml new file mode 100644 index 00000000..0a1cb02e --- /dev/null +++ b/data/index.yaml @@ -0,0 +1,18 @@ +sets: + QUEST#1: + - 10.1021/acs.jctc.8b00406 + - 10.1021/acs.jpclett.9b03652 + - null + QUEST#2: + - 10.1021/acs.jctc.8b01205 + QUEST#3: + - 10.1021/acs.jctc.9b01216 + - 10.1021/acs.jpclett.9b03652 + - null + QUEST#4: + - 10.1021/acs.jctc.0c00227 + - null + QUEST#5: + - null +others: + - 10.1021/acs.jpclett.0c00014 diff --git a/data/publis/10/1021/acs/jctc/0c00227/abstract.html b/data/publis/10/1021/acs/jctc/0c00227/abstract.html new file mode 100644 index 00000000..5436b66f --- /dev/null +++ b/data/publis/10/1021/acs/jctc/0c00227/abstract.html @@ -0,0 +1 @@ +Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput.2018, 14, 4360–4379, ibid.2019, 15, 1939–1956, and ibid.2020, 16, 1711–1741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of “exotic” closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to perform benchmarks with a vast array of lower level models, i.e., CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. For the open-shell compounds, we compared the performance of both the unrestricted and the restricted open-shell CCSD and CC3 formalisms. \ No newline at end of file diff --git a/data/publis/10/1021/acs/jctc/0c00227/metadata.json b/data/publis/10/1021/acs/jctc/0c00227/metadata.json new file mode 100644 index 00000000..8583c178 --- /dev/null +++ b/data/publis/10/1021/acs/jctc/0c00227/metadata.json @@ -0,0 +1,213 @@ +{ + "indexed": { + "date-parts": [ + [ + 2020, + 8, + 12 + ] + ], + "date-time": "2020-08-12T11:47:20Z", + "timestamp": 1597232840029 + }, + "reference-count": 179, + "publisher": "American Chemical Society (ACS)", + "issue": "6", + "funder": [ + { + "DOI": "10.13039/501100001665", + "name": "Agence Nationale de la Recherche", + "doi-asserted-by": "publisher", + "award": [ + "ANR-11-EQPX-0004" + ] + }, + { + "DOI": "10.13039/501100004794", + "name": "Centre National de la Recherche Scientifique", + "doi-asserted-by": "publisher", + "award": [] + }, + { + "name": "Centre de Calcul Intensif des Pays de la Loire", + "award": [] + }, + { + "name": "GENCI-TGCC", + "award": [ + "2019-A0060801738" + ] + }, + { + "name": "CALMIP", + "award": [] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Chem. Theory Comput." + ], + "published-print": { + "date-parts": [ + [ + 2020, + 6, + 9 + ] + ] + }, + "DOI": "10.1021/acs.jctc.0c00227", + "type": "journal-article", + "created": { + "date-parts": [ + [ + 2020, + 5, + 7 + ] + ], + "date-time": "2020-05-07T19:09:20Z", + "timestamp": 1588878560000 + }, + "page": "3720-3736", + "source": "Crossref", + "is-referenced-by-count": 2, + "title": [ + "Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals" + ], + "prefix": "10.1021", + "volume": "16", + "author": [ + { + "ORCID": "http://orcid.org/0000-0003-0598-7425", + "authenticated-orcid": true, + "given": "Pierre-Fran\u00e7ois", + "family": "Loos", + "sequence": "first", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\u00e9 de Toulouse, 31000 Toulouse, France" + } + ] + }, + { + "given": "Anthony", + "family": "Scemama", + "sequence": "additional", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\u00e9 de Toulouse, 31000 Toulouse, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0001-6684-5223", + "authenticated-orcid": true, + "given": "Martial", + "family": "Boggio-Pasqua", + "sequence": "additional", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, CNRS, UPS, Universit\u00e9 de Toulouse, 31000 Toulouse, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0002-4217-0708", + "authenticated-orcid": true, + "given": "Denis", + "family": "Jacquemin", + "sequence": "additional", + "affiliation": [ + { + "name": "CEISAM UMR 6230, CNRS, Universit\u00e9 de Nantes, F-44000 Nantes, France" + } + ] + } + ], + "member": "316", + "published-online": { + "date-parts": [ + [ + 2020, + 5, + 7 + ] + ] + }, + "container-title": [ + "Journal of Chemical Theory and Computation" + ], + "original-title": [], + "language": "en", + "link": [ + { + "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00227", + "content-type": "unspecified", + "content-version": "vor", + "intended-application": "similarity-checking" + } + ], + "deposited": { + "date-parts": [ + [ + 2020, + 6, + 9 + ] + ], + "date-time": "2020-06-09T08:08:10Z", + "timestamp": 1591690090000 + }, + "score": 1.0, + "subtitle": [], + "short-title": [], + "issued": { + "date-parts": [ + [ + 2020, + 5, + 7 + ] + ] + }, + "references-count": 179, + "journal-issue": { + "published-print": { + "date-parts": [ + [ + 2020, + 6, + 9 + ] + ] + }, + "issue": "6" + }, + "alternative-id": [ + "10.1021/acs.jctc.0c00227" + ], + "URL": "http://dx.doi.org/10.1021/acs.jctc.0c00227", + "relation": {}, + "ISSN": [ + "1549-9618", + "1549-9626" + ], + "issn-type": [ + { + "value": "1549-9618", + "type": "print" + }, + { + "value": "1549-9626", + "type": "electronic" + } + ], + "subject": [ + "Physical and Theoretical Chemistry", + "Computer Science Applications" + ] +} \ No newline at end of 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In this way, we define a list of 110 transition energies for states of various characters (valence, Rydberg, n → π*, π → π*, singlet, triplet, etc.) to be used as references for further calculations. Benchmark transition energies are provided at the aug-cc-pVTZ level as well as with additional basis set corrections, in order to obtain results close to the complete basis set limit. These reference data are used to benchmark a series of 12 excited-state wave function methods accounting for double and triple contributions, namely ADC(2), ADC(3), CIS(D), CIS(D∞), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, CC3, CCSDT., and CCSDTQ. It turns out that CCSDTQ yields a negligible difference with the extrapolated CI values with a mean absolute error as small as 0.01 eV, whereas the coupled cluster approaches including iterative triples are also very accurate (mean absolute error of 0.03 eV). Consequently, CCSDT-3 and CC3 can be used to define reliable benchmarks. This observation does not hold for ADC(3) that delivers quite large errors for this set of small compounds, with a clear tendency to overcorrect its second-order version, ADC(2). Finally, we discuss the possibility to use basis set extrapolation approaches so as to tackle more easily larger compounds. \ No newline at end of file diff --git a/data/publis/10/1021/acs/jctc/8b00406/metadata.json b/data/publis/10/1021/acs/jctc/8b00406/metadata.json new file mode 100644 index 00000000..2a5a6097 --- /dev/null +++ b/data/publis/10/1021/acs/jctc/8b00406/metadata.json @@ -0,0 +1,216 @@ +{ + "indexed": { + "date-parts": [ + [ + 2020, + 10, + 16 + ] + ], + "date-time": "2020-10-16T15:03:35Z", + "timestamp": 1602860615923 + }, + "reference-count": 170, + "publisher": "American Chemical Society (ACS)", + "issue": "8", + "funder": [ + { + "name": "R?gion des Pays de la Loire", + "award": [] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Chem. 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notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC). In addition, these states are typical experimentally “dark”, making their detection in photoabsorption spectra very challenging. Nonetheless, they play a key role in the faithful description of many physical, chemical, and biological processes. In the present work, we provide accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets. Our set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2) calculations are performed in order to obtain reliable estimates of the vertical transition energies. In addition, coupled cluster approaches including at least contributions from iterative triples (such as CC3, CCSDT, CCSDTQ, and CCSDTQP) are assessed. Our results clearly evidence that the error in CC methods is intimately related to the amount of double-excitation character of the transition. For “pure” double excitations (i.e., for transitions which do not mix with single excitations), the error in CC3 can easily reach 1 eV, while it goes down to a few tenths of an electronvolt for more common transitions (such as in trans-butadiene) involving a significant amount of singles. As expected, CC approaches including quadruples yield highly accurate results for any type of transition. The quality of the excitation energies obtained with multiconfigurational methods is harder to predict. We have found that the overall accuracy of these methods is highly dependent on both the system and the selected active space. The inclusion of the σ and σ* orbitals in the active space, even for transitions involving mostly π and π* orbitals, is mandatory in order to reach high accuracy. A theoretical best estimate (TBE) is reported for each transition. We believe that these reference data will be valuable for future methodological developments aiming at accurately describing double excitations. \ No newline at end of file diff --git a/data/publis/10/1021/acs/jctc/8b01205/metadata.json b/data/publis/10/1021/acs/jctc/8b01205/metadata.json new file mode 100644 index 00000000..76eed127 --- /dev/null +++ b/data/publis/10/1021/acs/jctc/8b01205/metadata.json @@ -0,0 +1,208 @@ +{ + "indexed": { + "date-parts": [ + [ + 2020, + 10, + 16 + ] + ], + "date-time": "2020-10-16T15:03:35Z", + "timestamp": 1602860615930 + }, + "reference-count": 257, + "publisher": "American Chemical Society (ACS)", + "issue": "3", + "funder": [ + { + "name": "Region des Pays de la Loire", + "award": [] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Chem. Theory Comput." + ], + "published-print": { + "date-parts": [ + [ + 2019, + 3, + 12 + ] + ] + }, + "DOI": "10.1021/acs.jctc.8b01205", + "type": "journal-article", + "created": { + "date-parts": [ + [ + 2019, + 1, + 29 + ] + ], + "date-time": "2019-01-29T03:40:39Z", + "timestamp": 1548733239000 + }, + "page": "1939-1956", + "source": "Crossref", + "is-referenced-by-count": 32, + "title": [ + "Reference Energies for Double Excitations" + ], + "prefix": "10.1021", + "volume": "15", + "author": [ + { + "ORCID": "http://orcid.org/0000-0003-0598-7425", + "authenticated-orcid": true, + "given": "Pierre-Fran\u00e7ois", + "family": "Loos", + "sequence": "first", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0001-6684-5223", + "authenticated-orcid": true, + "given": "Martial", + "family": "Boggio-Pasqua", + "sequence": "additional", + 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containing up to 3 non-hydrogen atoms [J. Chem. Theory Comput.2018, 14, 4360–4379], we present here highly accurate vertical transition energies obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine. To obtain these energies, we use equation-of-motion/linear-response coupled cluster theory up to the highest technically possible excitation order for these systems (CC3, EOM-CCSDT, and EOM-CCSDTQ) and selected configuration interaction (SCI) calculations (with tens of millions of determinants in the reference space), as well as the multiconfigurational n-electron valence state perturbation theory (NEVPT2) method. All these approaches are applied in combination with diffuse-containing atomic basis sets. For all transitions, we report at least CC3/aug-cc-pVQZ vertical excitation energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. We show that CC3 almost systematically delivers transition energies in agreement with higher-level methods with a typical deviation of ±0.04 eV, except for transitions with a dominant double excitation character where the error is much larger. The present contribution gathers a large, diverse, and accurate set of more than 200 highly accurate transition energies for states of various natures (valence, Rydberg, singlet, triplet, n → π*, π → π*, ...). We use this series of theoretical best estimates to benchmark a series of popular methods for excited state calculations: CIS(D), ADC(2), CC2, STEOM-CCSD, EOM-CCSD, CCSDR(3), CCSDT-3, CC3, and NEVPT2. The results of these benchmarks are compared to the available literature data.

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First, we describe the evolution of ab initio methods employed to define benchmark values, with the original Roos CASPT2 method, then the CC3 method as in the renowned Thiel set, and more recently the resurgence of selected configuration interaction methods. The latter method has been able to deliver consistently, for both single and double excitations, highly accurate excitation energies for small molecules, as well as medium-size molecules with compact basis sets. Second, we describe how these high-level methods and the creation of representative benchmark sets of excitation energies have allowed the fair and accurate assessment of the performance of computationally lighter methods. We conclude by discussing possible future theoretical and technological developments in the field. \ No newline at end of file diff --git a/data/publis/10/1021/acs/jpclett/0c00014/metadata.json b/data/publis/10/1021/acs/jpclett/0c00014/metadata.json new file mode 100644 index 00000000..2ad1522d --- /dev/null +++ b/data/publis/10/1021/acs/jpclett/0c00014/metadata.json @@ -0,0 +1,182 @@ +{ + "indexed": { + "date-parts": [ + [ + 2020, + 10, + 16 + ] + ], + "date-time": "2020-10-16T15:03:35Z", + "timestamp": 1602860615926 + }, + "reference-count": 114, + "publisher": "American Chemical Society (ACS)", + "issue": "6", + "funder": [ + { + "DOI": "10.13039/501100004794", + "name": "Centre National de la Recherche Scientifique", + "doi-asserted-by": "publisher", + "award": [] + }, + { + "name": "R?gion des Pays de la Loire", + "award": [] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Phys. Chem. Lett." + ], + "published-print": { + "date-parts": [ + [ + 2020, + 3, + 19 + ] + ] + }, + "DOI": "10.1021/acs.jpclett.0c00014", + "type": "journal-article", + "created": { + "date-parts": [ + [ + 2020, + 3, + 3 + ] + ], + "date-time": "2020-03-03T19:29:26Z", + "timestamp": 1583263766000 + }, + "page": "2374-2383", + "source": "Crossref", + "is-referenced-by-count": 10, + "title": [ + "The Quest for Highly Accurate Excitation Energies: A Computational Perspective" + ], + "prefix": "10.1021", + "volume": "11", + "author": [ + { + "ORCID": "http://orcid.org/0000-0003-0598-7425", + "authenticated-orcid": true, + "given": "Pierre-Fran\u00e7ois", + "family": "Loos", + "sequence": "first", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France" + } + ] + }, + { + "given": "Anthony", + "family": "Scemama", + "sequence": "additional", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS, UPS, 31062 Toulouse, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0002-4217-0708", + "authenticated-orcid": true, + "given": "Denis", + "family": "Jacquemin", + "sequence": "additional", + "affiliation": [ + { + "name": "Universit\u00e9 de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France" + } + ] + } + ], + "member": "316", + "published-online": { + "date-parts": [ + [ + 2020, + 3, + 3 + ] + ] + }, + "container-title": [ + "The Journal of Physical Chemistry Letters" + ], + "original-title": [], + "language": "en", + "link": [ + { + "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00014", + "content-type": "unspecified", + "content-version": "vor", + "intended-application": "similarity-checking" + } + ], + "deposited": { + "date-parts": [ + [ + 2020, + 4, + 6 + ] + ], + "date-time": "2020-04-06T18:58:24Z", + "timestamp": 1586199504000 + }, + "score": 1.0, + "subtitle": [], + "short-title": [], + "issued": { + "date-parts": [ + [ + 2020, + 3, + 3 + ] + ] + }, + "references-count": 114, + "journal-issue": { + "published-print": { + "date-parts": [ + [ + 2020, + 3, + 19 + ] + ] + }, + "issue": "6" + }, + "alternative-id": [ + "10.1021/acs.jpclett.0c00014" + ], + "URL": "http://dx.doi.org/10.1021/acs.jpclett.0c00014", + "relation": {}, + "ISSN": [ + "1948-7185", + "1948-7185" + ], + "issn-type": [ + { + "value": "1948-7185", + "type": "print" + }, + { + "value": "1948-7185", + "type": "electronic" + } + ], + "subject": [ + "General Materials Science" + ] +} \ No newline at end of file diff --git a/data/publis/10/1021/acs/jpclett/0c00014/picture.jpeg b/data/publis/10/1021/acs/jpclett/0c00014/picture.jpeg new file mode 100644 index 0000000000000000000000000000000000000000..2398ca993ae84b98975e3726c78321f09a577de0 GIT binary patch literal 118884 zcmeFabwE^4+c$oe6e&qXIuwxZ29@sa5|*WQ*@fLD1OXF+MnP!_=}-`mR#Z>{k?s-! 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theoretical chemistry. Along with these developments, the performance of known methods is constantly reassessed on the basis of new benchmark values. In this Letter, we show that the third-order algebraic diagrammatic construction, ADC(3), does not yield transition energies of the same quality as the third-order coupled cluster method, CC3. This is demonstrated by extensive comparisons with several hundred high-quality vertical transition energies obtained with FCI, CCSDTQ, and CCSDT. Direct comparisons with experimental 0–0 energies of small- and medium-size molecules support the same conclusion, which holds for both valence and Rydberg transitions. Considering these results, we introduce a composite approach, ADC(2.5), which consists of averaging the ADC(2) and ADC(3) excitation energies. Although ADC(2.5) does not match the CC3 accuracy, it significantly improves the ADC(3) results, especially for vertical energies. \ No newline at end of file diff --git a/data/publis/10/1021/acs/jpclett/9b03652/metadata.json b/data/publis/10/1021/acs/jpclett/9b03652/metadata.json new file mode 100644 index 00000000..3d46cf59 --- /dev/null +++ b/data/publis/10/1021/acs/jpclett/9b03652/metadata.json @@ -0,0 +1,177 @@ +{ + "indexed": { + "date-parts": [ + [ + 2020, + 5, + 20 + ] + ], + "date-time": "2020-05-20T11:06:57Z", + "timestamp": 1589972817879 + }, + "reference-count": 54, + "publisher": "American Chemical Society (ACS)", + "issue": "3", + "funder": [ + { + "DOI": "10.13039/501100004794", + "name": "Centre National de la Recherche Scientifique", + "doi-asserted-by": "publisher", + "award": [] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Phys. Chem. Lett." + ], + "published-print": { + "date-parts": [ + [ + 2020, + 2, + 6 + ] + ] + }, + "DOI": "10.1021/acs.jpclett.9b03652", + "type": "journal-article", + "created": { + "date-parts": [ + [ + 2020, + 1, + 8 + ] + ], + "date-time": "2020-01-08T20:22:46Z", + "timestamp": 1578514966000 + }, + "page": "974-980", + "source": "Crossref", + "is-referenced-by-count": 2, + "title": [ + "Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?" + ], + "prefix": "10.1021", + "volume": "11", + "author": [ + { + "ORCID": "http://orcid.org/0000-0003-0598-7425", + "authenticated-orcid": true, + "given": "Pierre-Fran\u00e7ois", + "family": "Loos", + "sequence": "first", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS, Universit\u00e9 de Toulouse, 31077 Toulouse, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0002-4217-0708", + "authenticated-orcid": true, + "given": "Denis", + "family": "Jacquemin", + "sequence": 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      + This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method. + All fields marked with an asterisk (*) are mandatory). +

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zbJ<_W{Pt5004PNd<}_~w*&R||y!g2JSxR$RL1}4ePHFSUrSOhs_{Y|*TMG+83D34l z1r8zH}%l-x<055O)nqtL94}D=SrH!iZ zR<)&~{Au}ADf1%AW-EBM`!z24y6vqy4j%+~^)ZImwnCaW|Fgd*_4WX0!xzkr5Vhs_ zzf^nGGkX=*-Uke{?*UkUPJ07?6!g} li { + position: relative; } + +.fa-li { + left: -2em; + position: absolute; + text-align: center; + width: 2em; + line-height: inherit; } + +.fa-border { + border: solid 0.08em #eee; + border-radius: .1em; + padding: .2em .25em .15em; } + +.fa-pull-left { + float: left; } + +.fa-pull-right { + float: right; } + +.fa.fa-pull-left, +.fas.fa-pull-left, +.far.fa-pull-left, +.fal.fa-pull-left, +.fab.fa-pull-left { + margin-right: .3em; } + +.fa.fa-pull-right, +.fas.fa-pull-right, +.far.fa-pull-right, +.fal.fa-pull-right, +.fab.fa-pull-right { + margin-left: .3em; } + +.fa-spin { + -webkit-animation: fa-spin 2s infinite linear; + animation: fa-spin 2s infinite linear; } + +.fa-pulse { + -webkit-animation: fa-spin 1s infinite steps(8); + animation: fa-spin 1s infinite steps(8); } + +@-webkit-keyframes fa-spin { + 0% { + -webkit-transform: rotate(0deg); + transform: rotate(0deg); } + 100% { + -webkit-transform: rotate(360deg); + transform: rotate(360deg); } } + +@keyframes fa-spin { + 0% { + -webkit-transform: rotate(0deg); + transform: rotate(0deg); } + 100% { + -webkit-transform: rotate(360deg); + transform: rotate(360deg); } } + +.fa-rotate-90 { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=1)"; + -webkit-transform: rotate(90deg); + transform: rotate(90deg); } + +.fa-rotate-180 { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=2)"; + -webkit-transform: rotate(180deg); + transform: rotate(180deg); } + +.fa-rotate-270 { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=3)"; + -webkit-transform: rotate(270deg); + transform: rotate(270deg); } + +.fa-flip-horizontal { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=0, mirror=1)"; + -webkit-transform: scale(-1, 1); + transform: scale(-1, 1); } + +.fa-flip-vertical { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=2, mirror=1)"; + -webkit-transform: scale(1, -1); + transform: scale(1, -1); } + +.fa-flip-both, .fa-flip-horizontal.fa-flip-vertical { + -ms-filter: "progid:DXImageTransform.Microsoft.BasicImage(rotation=2, mirror=1)"; + -webkit-transform: scale(-1, -1); + transform: scale(-1, -1); } + +:root .fa-rotate-90, +:root .fa-rotate-180, +:root .fa-rotate-270, +:root .fa-flip-horizontal, +:root .fa-flip-vertical, +:root .fa-flip-both { + -webkit-filter: none; + filter: none; } + +.fa-stack { + display: inline-block; + height: 2em; + line-height: 2em; + position: relative; + vertical-align: middle; + width: 2.5em; } + +.fa-stack-1x, +.fa-stack-2x { + left: 0; + position: absolute; + text-align: center; + width: 100%; } + +.fa-stack-1x { + line-height: inherit; } + +.fa-stack-2x { + font-size: 2em; } + +.fa-inverse { + color: #fff; } + +/* Font Awesome uses the Unicode Private Use Area (PUA) to ensure screen +readers do not read off random characters that represent icons */ +.fa-500px:before { + content: "\f26e"; } + +.fa-accessible-icon:before { + content: "\f368"; } + +.fa-accusoft:before { + content: "\f369"; } + +.fa-acquisitions-incorporated:before { + content: "\f6af"; } + +.fa-ad:before { + content: "\f641"; } + +.fa-address-book:before { + content: "\f2b9"; } + +.fa-address-card:before { + content: "\f2bb"; } + +.fa-adjust:before { + content: "\f042"; } + +.fa-adn:before { + content: "\f170"; } + +.fa-adobe:before { + content: "\f778"; } + +.fa-adversal:before { + content: "\f36a"; } + +.fa-affiliatetheme:before { + content: "\f36b"; } + +.fa-air-freshener:before { + content: "\f5d0"; } + +.fa-algolia:before { + content: "\f36c"; } + +.fa-align-center:before { + content: "\f037"; } + +.fa-align-justify:before { + content: "\f039"; } + +.fa-align-left:before { + content: "\f036"; } + +.fa-align-right:before { + content: "\f038"; } + +.fa-alipay:before { + content: "\f642"; } + +.fa-allergies:before { + content: "\f461"; } + +.fa-amazon:before { + content: "\f270"; } + +.fa-amazon-pay:before { + content: "\f42c"; } + +.fa-ambulance:before { + content: "\f0f9"; } + +.fa-american-sign-language-interpreting:before { + content: "\f2a3"; } + +.fa-amilia:before { + content: "\f36d"; } + +.fa-anchor:before { + content: "\f13d"; } + +.fa-android:before { + content: "\f17b"; } + +.fa-angellist:before { + content: "\f209"; } + +.fa-angle-double-down:before { + content: "\f103"; } + +.fa-angle-double-left:before { + content: "\f100"; } + +.fa-angle-double-right:before { + content: "\f101"; } + +.fa-angle-double-up:before { + content: "\f102"; } + +.fa-angle-down:before { + content: "\f107"; } + +.fa-angle-left:before { + content: "\f104"; } + +.fa-angle-right:before { + content: "\f105"; } + +.fa-angle-up:before { + content: "\f106"; } + +.fa-angry:before { + content: "\f556"; } + +.fa-angrycreative:before { + content: "\f36e"; } + +.fa-angular:before { + content: "\f420"; } + +.fa-ankh:before { + content: "\f644"; } + +.fa-app-store:before { + content: "\f36f"; } + +.fa-app-store-ios:before { + content: "\f370"; } + +.fa-apper:before { + content: "\f371"; } + +.fa-apple:before { + content: "\f179"; } + +.fa-apple-alt:before { + content: "\f5d1"; } + +.fa-apple-pay:before { + content: "\f415"; } + +.fa-archive:before { + content: "\f187"; } + +.fa-archway:before { + content: "\f557"; } + +.fa-arrow-alt-circle-down:before { + content: "\f358"; } + +.fa-arrow-alt-circle-left:before { + content: "\f359"; } + +.fa-arrow-alt-circle-right:before { + content: "\f35a"; } + +.fa-arrow-alt-circle-up:before { + content: "\f35b"; } + +.fa-arrow-circle-down:before { + content: "\f0ab"; } + +.fa-arrow-circle-left:before { + content: "\f0a8"; } + +.fa-arrow-circle-right:before { + content: "\f0a9"; } + +.fa-arrow-circle-up:before { + content: "\f0aa"; } + +.fa-arrow-down:before { + content: "\f063"; } + +.fa-arrow-left:before { + content: "\f060"; } + +.fa-arrow-right:before { + content: "\f061"; } + +.fa-arrow-up:before { + content: "\f062"; } + +.fa-arrows-alt:before { + content: "\f0b2"; } + +.fa-arrows-alt-h:before { + content: "\f337"; } + +.fa-arrows-alt-v:before { + content: "\f338"; } + +.fa-artstation:before { + content: "\f77a"; } + +.fa-assistive-listening-systems:before { + content: "\f2a2"; } + +.fa-asterisk:before { + content: "\f069"; } + +.fa-asymmetrik:before { + content: "\f372"; } + +.fa-at:before { + content: "\f1fa"; } + +.fa-atlas:before { + content: "\f558"; } + +.fa-atlassian:before { + content: "\f77b"; } + +.fa-atom:before { + content: "\f5d2"; } + +.fa-audible:before { + content: "\f373"; } + +.fa-audio-description:before { + content: "\f29e"; } + +.fa-autoprefixer:before { + content: "\f41c"; } + +.fa-avianex:before { + content: "\f374"; } + +.fa-aviato:before { + content: "\f421"; } + +.fa-award:before { + content: "\f559"; } + +.fa-aws:before { + content: "\f375"; } + +.fa-baby:before { + content: "\f77c"; } + +.fa-baby-carriage:before { + content: "\f77d"; } + +.fa-backspace:before { + content: "\f55a"; } + +.fa-backward:before { + content: "\f04a"; } + +.fa-bacon:before { + content: "\f7e5"; } + +.fa-balance-scale:before { + content: "\f24e"; } + +.fa-ban:before { + content: "\f05e"; } + +.fa-band-aid:before { + content: "\f462"; } + +.fa-bandcamp:before { + content: "\f2d5"; } + +.fa-barcode:before { + content: "\f02a"; } + +.fa-bars:before { + content: "\f0c9"; } + +.fa-baseball-ball:before { + content: "\f433"; } + +.fa-basketball-ball:before { + content: "\f434"; } + +.fa-bath:before { + content: "\f2cd"; } + +.fa-battery-empty:before { + content: "\f244"; } + +.fa-battery-full:before { + content: "\f240"; } + +.fa-battery-half:before { + content: "\f242"; } + +.fa-battery-quarter:before { + content: "\f243"; } + +.fa-battery-three-quarters:before { + content: "\f241"; } + +.fa-bed:before { + content: "\f236"; } + +.fa-beer:before { + content: "\f0fc"; } + +.fa-behance:before { + content: "\f1b4"; } + +.fa-behance-square:before { + content: "\f1b5"; } + +.fa-bell:before { + content: "\f0f3"; } + +.fa-bell-slash:before { + content: "\f1f6"; } + +.fa-bezier-curve:before { + content: "\f55b"; } + +.fa-bible:before { + content: "\f647"; } + +.fa-bicycle:before { + content: "\f206"; } + +.fa-bimobject:before { + content: "\f378"; } + +.fa-binoculars:before { + content: "\f1e5"; } + +.fa-biohazard:before { + content: "\f780"; } + +.fa-birthday-cake:before { + content: "\f1fd"; } + +.fa-bitbucket:before { + content: "\f171"; } + +.fa-bitcoin:before { + content: "\f379"; } + +.fa-bity:before { + content: "\f37a"; } + +.fa-black-tie:before { + content: "\f27e"; } + +.fa-blackberry:before { + content: "\f37b"; } + +.fa-blender:before { + content: "\f517"; } + +.fa-blender-phone:before { + content: "\f6b6"; } + +.fa-blind:before { + content: "\f29d"; } + +.fa-blog:before { + content: "\f781"; } + +.fa-blogger:before { + content: "\f37c"; } + +.fa-blogger-b:before { + content: "\f37d"; } + +.fa-bluetooth:before { + content: "\f293"; } + +.fa-bluetooth-b:before { + content: "\f294"; } + +.fa-bold:before { + content: "\f032"; } + +.fa-bolt:before { + content: "\f0e7"; } + +.fa-bomb:before { + content: "\f1e2"; } + +.fa-bone:before { + content: "\f5d7"; } + +.fa-bong:before { + content: "\f55c"; } + +.fa-book:before { + content: "\f02d"; } + +.fa-book-dead:before { + content: "\f6b7"; } + +.fa-book-medical:before { + content: "\f7e6"; } + +.fa-book-open:before { + content: "\f518"; } + +.fa-book-reader:before { + content: "\f5da"; } + +.fa-bookmark:before { + content: "\f02e"; } + +.fa-bowling-ball:before { + content: "\f436"; } + +.fa-box:before { + content: "\f466"; } + +.fa-box-open:before { + content: "\f49e"; } + +.fa-boxes:before { + content: "\f468"; } + +.fa-braille:before { + content: "\f2a1"; } + +.fa-brain:before { + content: "\f5dc"; } + +.fa-bread-slice:before { + content: "\f7ec"; } + +.fa-briefcase:before { + content: "\f0b1"; } + +.fa-briefcase-medical:before { + content: "\f469"; } + +.fa-broadcast-tower:before { + content: "\f519"; } + +.fa-broom:before { + content: "\f51a"; } + +.fa-brush:before { + content: "\f55d"; } + +.fa-btc:before { + content: "\f15a"; } + +.fa-bug:before { + content: "\f188"; } + +.fa-building:before { + content: "\f1ad"; } + +.fa-bullhorn:before { + content: "\f0a1"; } + +.fa-bullseye:before { + content: "\f140"; } + +.fa-burn:before { + content: "\f46a"; } + +.fa-buromobelexperte:before { + content: "\f37f"; } + +.fa-bus:before { + content: "\f207"; } + +.fa-bus-alt:before { + content: "\f55e"; } + +.fa-business-time:before { + content: "\f64a"; } + +.fa-buysellads:before { + content: "\f20d"; } + +.fa-calculator:before { + content: "\f1ec"; } + +.fa-calendar:before { + content: "\f133"; } + +.fa-calendar-alt:before { + content: "\f073"; } + +.fa-calendar-check:before { + content: "\f274"; } + +.fa-calendar-day:before { + content: "\f783"; } + +.fa-calendar-minus:before { + content: "\f272"; } + +.fa-calendar-plus:before { + content: "\f271"; } + +.fa-calendar-times:before { + content: "\f273"; } + +.fa-calendar-week:before { + content: "\f784"; } + +.fa-camera:before { + content: "\f030"; } + +.fa-camera-retro:before { + content: "\f083"; } + +.fa-campground:before { + content: "\f6bb"; } + +.fa-canadian-maple-leaf:before { + content: "\f785"; } + +.fa-candy-cane:before { + content: "\f786"; } + +.fa-cannabis:before { + content: "\f55f"; } + +.fa-capsules:before { + content: "\f46b"; } + +.fa-car:before { + content: "\f1b9"; } + +.fa-car-alt:before { + content: "\f5de"; } + +.fa-car-battery:before { + content: "\f5df"; } + +.fa-car-crash:before { + content: "\f5e1"; } + +.fa-car-side:before { + content: "\f5e4"; } + +.fa-caret-down:before { + content: "\f0d7"; } + +.fa-caret-left:before { + content: "\f0d9"; } + +.fa-caret-right:before { + content: "\f0da"; } + +.fa-caret-square-down:before { + content: "\f150"; } + +.fa-caret-square-left:before { + content: "\f191"; } + +.fa-caret-square-right:before { + content: "\f152"; } + +.fa-caret-square-up:before { + content: "\f151"; } + +.fa-caret-up:before { + content: "\f0d8"; } + +.fa-carrot:before { + content: "\f787"; } + +.fa-cart-arrow-down:before { + content: "\f218"; } + +.fa-cart-plus:before { + content: "\f217"; } + +.fa-cash-register:before { + content: "\f788"; } + +.fa-cat:before { + content: "\f6be"; } + +.fa-cc-amazon-pay:before { + content: "\f42d"; } + +.fa-cc-amex:before { + content: "\f1f3"; } + +.fa-cc-apple-pay:before { + content: "\f416"; } + +.fa-cc-diners-club:before { + content: "\f24c"; } + +.fa-cc-discover:before { + content: "\f1f2"; } + +.fa-cc-jcb:before { + content: "\f24b"; } + +.fa-cc-mastercard:before { + content: "\f1f1"; } + +.fa-cc-paypal:before { + content: "\f1f4"; } + +.fa-cc-stripe:before { + content: "\f1f5"; } + +.fa-cc-visa:before { + content: "\f1f0"; } + +.fa-centercode:before { + content: "\f380"; } + +.fa-centos:before { + content: "\f789"; } + +.fa-certificate:before { + content: "\f0a3"; } + +.fa-chair:before { + content: "\f6c0"; } + +.fa-chalkboard:before { + content: "\f51b"; } + +.fa-chalkboard-teacher:before { + content: "\f51c"; } + +.fa-charging-station:before { + content: "\f5e7"; } + +.fa-chart-area:before { + content: "\f1fe"; } + +.fa-chart-bar:before { + content: "\f080"; } + +.fa-chart-line:before { + content: "\f201"; } + +.fa-chart-pie:before { + content: "\f200"; } + +.fa-check:before { + content: "\f00c"; } + +.fa-check-circle:before { + content: "\f058"; } + +.fa-check-double:before { + content: "\f560"; } + +.fa-check-square:before { + content: "\f14a"; } + +.fa-cheese:before { + content: "\f7ef"; } + +.fa-chess:before { + content: "\f439"; } + +.fa-chess-bishop:before { + content: "\f43a"; } + +.fa-chess-board:before { + content: "\f43c"; } + +.fa-chess-king:before { + content: "\f43f"; } + +.fa-chess-knight:before { + content: "\f441"; } + 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content: "\f30b"; } + +.fa-long-arrow-alt-up:before { + content: "\f30c"; } + +.fa-low-vision:before { + content: "\f2a8"; } + +.fa-luggage-cart:before { + content: "\f59d"; } + +.fa-lyft:before { + content: "\f3c3"; } + +.fa-magento:before { + content: "\f3c4"; } + +.fa-magic:before { + content: "\f0d0"; } + +.fa-magnet:before { + content: "\f076"; } + +.fa-mail-bulk:before { + content: "\f674"; } + +.fa-mailchimp:before { + content: "\f59e"; } + +.fa-male:before { + content: "\f183"; } + +.fa-mandalorian:before { + content: "\f50f"; } + +.fa-map:before { + content: "\f279"; } + +.fa-map-marked:before { + content: "\f59f"; } + +.fa-map-marked-alt:before { + content: "\f5a0"; } + +.fa-map-marker:before { + content: "\f041"; } + +.fa-map-marker-alt:before { + content: "\f3c5"; } + +.fa-map-pin:before { + content: "\f276"; } + +.fa-map-signs:before { + content: "\f277"; } + +.fa-markdown:before { + content: "\f60f"; } + +.fa-marker:before { + content: "\f5a1"; } + +.fa-mars:before { + 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"\f501"; } + +.fa-user-injured:before { + content: "\f728"; } + +.fa-user-lock:before { + content: "\f502"; } + +.fa-user-md:before { + content: "\f0f0"; } + +.fa-user-minus:before { + content: "\f503"; } + +.fa-user-ninja:before { + content: "\f504"; } + +.fa-user-nurse:before { + content: "\f82f"; } + +.fa-user-plus:before { + content: "\f234"; } + +.fa-user-secret:before { + content: "\f21b"; } + +.fa-user-shield:before { + content: "\f505"; } + +.fa-user-slash:before { + content: "\f506"; } + +.fa-user-tag:before { + content: "\f507"; } + +.fa-user-tie:before { + content: "\f508"; } + +.fa-user-times:before { + content: "\f235"; } + +.fa-users:before { + content: "\f0c0"; } + +.fa-users-cog:before { + content: "\f509"; } + +.fa-usps:before { + content: "\f7e1"; } + +.fa-ussunnah:before { + content: "\f407"; } + +.fa-utensil-spoon:before { + content: "\f2e5"; } + +.fa-utensils:before { + content: "\f2e7"; } + +.fa-vaadin:before { + content: "\f408"; } + +.fa-vector-square:before { + content: "\f5cb"; } + +.fa-venus:before { + content: "\f221"; } + +.fa-venus-double:before { + content: "\f226"; } + +.fa-venus-mars:before { + content: "\f228"; } + +.fa-viacoin:before { + content: "\f237"; } + +.fa-viadeo:before { + content: "\f2a9"; } + +.fa-viadeo-square:before { + content: "\f2aa"; } + +.fa-vial:before { + content: "\f492"; } + +.fa-vials:before { + content: "\f493"; } + +.fa-viber:before { + content: "\f409"; } + +.fa-video:before { + content: "\f03d"; } + +.fa-video-slash:before { + content: "\f4e2"; } + +.fa-vihara:before { + content: "\f6a7"; } + +.fa-vimeo:before { + content: "\f40a"; } + +.fa-vimeo-square:before { + content: "\f194"; } + +.fa-vimeo-v:before { + content: "\f27d"; } + +.fa-vine:before { + content: "\f1ca"; } + +.fa-vk:before { + content: "\f189"; } + +.fa-vnv:before { + content: "\f40b"; } + +.fa-volleyball-ball:before { + content: "\f45f"; } + +.fa-volume-down:before { + content: "\f027"; } + +.fa-volume-mute:before { + content: "\f6a9"; } + +.fa-volume-off:before { + content: "\f026"; } + +.fa-volume-up:before { + content: "\f028"; } + +.fa-vote-yea:before { + content: "\f772"; } + +.fa-vr-cardboard:before { + content: "\f729"; } + +.fa-vuejs:before { + content: "\f41f"; } + +.fa-walking:before { + content: "\f554"; } + +.fa-wallet:before { + content: "\f555"; } + +.fa-warehouse:before { + content: "\f494"; } + +.fa-water:before { + content: "\f773"; } + +.fa-weebly:before { + content: "\f5cc"; } + +.fa-weibo:before { + content: "\f18a"; } + +.fa-weight:before { + content: "\f496"; } + +.fa-weight-hanging:before { + content: "\f5cd"; } + +.fa-weixin:before { + content: "\f1d7"; } + +.fa-whatsapp:before { + content: "\f232"; } + +.fa-whatsapp-square:before { + content: "\f40c"; } + +.fa-wheelchair:before { + content: "\f193"; } + +.fa-whmcs:before { + content: "\f40d"; } + +.fa-wifi:before { + content: "\f1eb"; } + +.fa-wikipedia-w:before { + content: "\f266"; } + +.fa-wind:before { + content: "\f72e"; } + +.fa-window-close:before { + content: "\f410"; } + +.fa-window-maximize:before { + content: "\f2d0"; } + +.fa-window-minimize:before { + content: "\f2d1"; } + +.fa-window-restore:before { + content: "\f2d2"; } + +.fa-windows:before { + content: "\f17a"; } + +.fa-wine-bottle:before { + content: "\f72f"; } + +.fa-wine-glass:before { + content: "\f4e3"; } + +.fa-wine-glass-alt:before { + content: "\f5ce"; } + +.fa-wix:before { + content: "\f5cf"; } + +.fa-wizards-of-the-coast:before { + content: "\f730"; } + +.fa-wolf-pack-battalion:before { + content: "\f514"; } + +.fa-won-sign:before { + content: "\f159"; } + +.fa-wordpress:before { + content: "\f19a"; } + +.fa-wordpress-simple:before { + content: "\f411"; } + +.fa-wpbeginner:before { + content: "\f297"; } + +.fa-wpexplorer:before { + content: "\f2de"; } + +.fa-wpforms:before { + content: "\f298"; } + +.fa-wpressr:before { + content: "\f3e4"; } + +.fa-wrench:before { + content: "\f0ad"; } + +.fa-x-ray:before { + content: "\f497"; } + +.fa-xbox:before { + content: "\f412"; } + +.fa-xing:before { + content: "\f168"; } + +.fa-xing-square:before { + content: "\f169"; } + +.fa-y-combinator:before { + content: "\f23b"; } + +.fa-yahoo:before { + content: "\f19e"; } + +.fa-yandex:before { + content: "\f413"; } + +.fa-yandex-international:before { + content: "\f414"; } + +.fa-yarn:before { + content: "\f7e3"; } + +.fa-yelp:before { + content: "\f1e9"; } + +.fa-yen-sign:before { + content: "\f157"; } + +.fa-yin-yang:before { + content: "\f6ad"; } + +.fa-yoast:before { + content: "\f2b1"; } + +.fa-youtube:before { + content: "\f167"; } + +.fa-youtube-square:before { + content: "\f431"; } + +.fa-zhihu:before { + content: "\f63f"; } + +.sr-only { + border: 0; + clip: rect(0, 0, 0, 0); + height: 1px; + margin: -1px; + overflow: hidden; + padding: 0; + position: absolute; + width: 1px; } + +.sr-only-focusable:active, .sr-only-focusable:focus { + clip: auto; + height: auto; + margin: 0; + overflow: visible; + position: static; + width: auto; } +@font-face { + font-family: 'Font Awesome 5 Brands'; + font-style: normal; + font-weight: normal; + font-display: auto; + src: url("../webfonts/fa-brands-400.eot"); + src: url("../webfonts/fa-brands-400.eot?#iefix") format("embedded-opentype"), url("../webfonts/fa-brands-400.woff2") format("woff2"), url("../webfonts/fa-brands-400.woff") format("woff"), url("../webfonts/fa-brands-400.ttf") format("truetype"), url("../webfonts/fa-brands-400.svg#fontawesome") format("svg"); } + +.fab { + font-family: 'Font Awesome 5 Brands'; } +@font-face { + font-family: 'Font Awesome 5 Free'; + font-style: normal; + font-weight: 400; + font-display: auto; + src: url("../webfonts/fa-regular-400.eot"); + src: url("../webfonts/fa-regular-400.eot?#iefix") format("embedded-opentype"), url("../webfonts/fa-regular-400.woff2") format("woff2"), url("../webfonts/fa-regular-400.woff") format("woff"), url("../webfonts/fa-regular-400.ttf") format("truetype"), url("../webfonts/fa-regular-400.svg#fontawesome") format("svg"); } + +.far { + font-family: 'Font Awesome 5 Free'; + font-weight: 400; } +@font-face { + font-family: 'Font Awesome 5 Free'; + font-style: normal; + font-weight: 900; + font-display: auto; + src: url("../webfonts/fa-solid-900.eot"); + src: url("../webfonts/fa-solid-900.eot?#iefix") format("embedded-opentype"), url("../webfonts/fa-solid-900.woff2") format("woff2"), url("../webfonts/fa-solid-900.woff") format("woff"), url("../webfonts/fa-solid-900.ttf") format("truetype"), url("../webfonts/fa-solid-900.svg#fontawesome") format("svg"); } + +.fa, +.fas { + font-family: 'Font Awesome 5 Free'; + font-weight: 900; } diff --git a/fontawesome/webfonts/fa-brands-400.eot b/fontawesome/webfonts/fa-brands-400.eot new file mode 100644 index 0000000000000000000000000000000000000000..e30fd0069316e59e6bef9f89063c0d2e728d11a4 GIT binary patch literal 125320 zcmeFad7K9L8hDOXBtRnnAZP;CwvI?U4WX;4B9XhJhL13bu)cT8|wdm*E&={a2V)6 z$1I&UZ^h#4S3Jlv 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database of highly-accurate excitation energies + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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      Funding

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      + This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) + +
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      + PTEROSOR logo + ERC logo +
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      + +Calculations related to this project were performed using HPC ressources from GENCI-TGCC and from CALMIP (Toulouse). + +
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      + GENCI logo + CALMIP logo +
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      + +Funding from CNRS is also acknowledged. + +
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          QUESTDB

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          + QUantum Excited STates DataBase + + + +
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          QUESTDB

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          + + + + QUantum Excited STates DataBase + + + +
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          The QUEST database of excitation energies

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          The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. +One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons. +The QUEST dataset of vertical excitations is composed by 5 subsets which are described in the SUBSETS section.

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          This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the DATASET section.

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          The corresponding literature references associated with the QUEST dataset can be found in the PUBLICATIONS section.

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          The statistics are represented as data table and graphs (using the Plotly JavaScript Open Source Graphing Library).

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          Example of statistical analysis

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          + /img/sampleplot.png +
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          Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis

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          + + + + + + + + + + + + + + + + + + + + + + + diff --git a/index.xml b/index.xml new file mode 100644 index 00000000..9d4f41f1 --- /dev/null +++ b/index.xml @@ -0,0 +1,68 @@ + + + + Welcome on QUEST: a database of highly-accurate excitation energies + / + Recent content in Welcome on QUEST: a database of highly-accurate excitation energies + Hugo -- gohugo.io + en-us + mveril@irsamc.ups-tlse.fr (M. Véril) + mveril@irsamc.ups-tlse.fr (M. Véril) + + About + /about/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /about/ + The purpose of the QUEST project is to build a comprehensive dataset of highly-accurate vertical excitation energies and properties in order to ease comparisons between computational methods designed the electronic structure community. +QUEST is a collaborative project involving: + Denis Jacquemin from the CEISAM laboratory in Nantes (France). Filippo Lipparini from the Universita di Pisa in Pisa (Italy). Mickaël Véril, Michel Caffarel, Martial Boggio-Pasqua, Anthony Scemama, and Pierre-François Loos, from the LCPQ laboratory in Toulouse (France). + + + + Dataset + /dataset/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /dataset/ + function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $("input[type='checkbox']").trigger("change") $("input[type='number'].range").trigger("change") adjustSticky(); $(window).resize(adjustSticky) var slist = $("#SelectList") getAllSelect().each(function () { $("").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist) }) $('[data-needbrowser],[data-neednotbrowser]').each(function () { function test(key, value) { switch (key) { case " + + + + Funding + /funding/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /funding/ + This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) Calculations related to this project were performed using HPC ressources from GENCI-TGCC and from CALMIP (Toulouse). Funding from CNRS is also acknowledged. + + + + Publications + /publications/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /publications/ + function getAbsFilesName(){ var 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[TM]_aug-cc-pVTZ. + + + + Subsets + /subsets/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /subsets/ + The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. + + + + view + /view/ + Mon, 01 Jan 0001 00:00:00 +0000 + mveril@irsamc.ups-tlse.fr (M. Véril) + /view/ + window.onload = async function () { if (typeof (navigator.clipboard) == 'undefined' || typeof (navigator.clipboard.writeText) === 'undefined') { btn_clip = document.getElementById("btn_clip"); btn_clip.disabled = true; var browsers = {}; browsers["Chromium"] = "https://chromium.woolyss.com/download"; browsers["Firefox"] = "https://www.mozilla.org/fr/firefox"; var recomsting = "We recomend to use Firefox or a Chromium based browser like Google Chrome"; btn_clip.title = 'This feature is not supported in this bowser\n' + recomsting; var mystr = 'navigator.clipboard.writeText() not supported in this browser\n' + recomsting; for (var key in browsers) { mystr += " + + + + diff --git a/js/ArrayExtensions.js b/js/ArrayExtensions.js new file mode 100644 index 00000000..bd40f8cb --- /dev/null +++ b/js/ArrayExtensions.js @@ -0,0 +1,37 @@ +if (!Array.prototype.findAsync) { + Array.prototype.findAsync = async function (asyncCallback) { + for (const item of this) { + if (await asyncCallback(item)) { + return item + } + } + } + if (!Array.prototype.findAllIndexes) { + Array.prototype.findAllIndexes = function (Callback) { + return this.reduce(function(a, e, i) { + if (Callback(e)) + a.push(i) + return a + }, []) + } + } + if (!Array.prototype.count) { + Array.prototype.count = function (o) { + var callback + var item + if (typeof o==="function") { + callback=o + } + else { + callback=(e)=>item==e + } + return this.reduce(function(c, e, i) { + if (callback) { + if (callback(e)) + c++ + return c + } + },0) + } + } +} \ No newline at end of file diff --git a/js/Base64ToBlob.js b/js/Base64ToBlob.js new file mode 100644 index 00000000..4cadb19c --- /dev/null +++ b/js/Base64ToBlob.js @@ -0,0 +1,18 @@ +function base64ToBlob(Base64String,type="") { + byteString=atob(Base64String) + var ab = new ArrayBuffer(byteString.length); + var ia = new Uint8Array(ab); + for (var i = 0; i < byteString.length; i++) { + ia[i] = byteString.charCodeAt(i); + } + + // write the ArrayBuffer to a blob, and you're done + var bb=null + if (type=="") { + var bb = new Blob([ab]); + } + else { + var bb = new Blob([ab], {type : type}); + } + return bb; +} diff --git a/js/ChemDoodleWeb.js b/js/ChemDoodleWeb.js new file mode 100644 index 00000000..20f61a90 --- /dev/null +++ b/js/ChemDoodleWeb.js @@ -0,0 +1,852 @@ +// +// ChemDoodle Web Components 9.1.0 +// +// https://web.chemdoodle.com +// +// Copyright 2009-2020 iChemLabs, LLC. 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c},transpose:function(c, +a){if(!a||c===a){a=c[1];var b=c[2],d=c[5];c[1]=c[3];c[2]=c[6];c[3]=a;c[5]=c[7];c[6]=b;c[7]=d;return c}a[0]=c[0];a[1]=c[3];a[2]=c[6];a[3]=c[1];a[4]=c[4];a[5]=c[7];a[6]=c[2];a[7]=c[5];a[8]=c[8];return a},toMat4:function(c,a){a||(a=m.create());a[15]=1;a[14]=0;a[13]=0;a[12]=0;a[11]=0;a[10]=c[8];a[9]=c[7];a[8]=c[6];a[7]=0;a[6]=c[5];a[5]=c[4];a[4]=c[3];a[3]=0;a[2]=c[2];a[1]=c[1];a[0]=c[0];return a},str:function(c){return"["+c[0]+", "+c[1]+", "+c[2]+", "+c[3]+", "+c[4]+", "+c[5]+", "+c[6]+", "+c[7]+", "+ +c[8]+"]"}},m={create:function(c){var a=new e(16);c&&(a[0]=c[0],a[1]=c[1],a[2]=c[2],a[3]=c[3],a[4]=c[4],a[5]=c[5],a[6]=c[6],a[7]=c[7],a[8]=c[8],a[9]=c[9],a[10]=c[10],a[11]=c[11],a[12]=c[12],a[13]=c[13],a[14]=c[14],a[15]=c[15]);return a},createFrom:function(c,a,b,d,g,h,m,l,v,f,k,x,u,w,r,n){var p=new e(16);p[0]=c;p[1]=a;p[2]=b;p[3]=d;p[4]=g;p[5]=h;p[6]=m;p[7]=l;p[8]=v;p[9]=f;p[10]=k;p[11]=x;p[12]=u;p[13]=w;p[14]=r;p[15]=n;return p},set:function(c,a){a[0]=c[0];a[1]=c[1];a[2]=c[2];a[3]=c[3];a[4]=c[4]; +a[5]=c[5];a[6]=c[6];a[7]=c[7];a[8]=c[8];a[9]=c[9];a[10]=c[10];a[11]=c[11];a[12]=c[12];a[13]=c[13];a[14]=c[14];a[15]=c[15];return a},equal:function(c,a){return c===a||1E-6>Math.abs(c[0]-a[0])&&1E-6>Math.abs(c[1]-a[1])&&1E-6>Math.abs(c[2]-a[2])&&1E-6>Math.abs(c[3]-a[3])&&1E-6>Math.abs(c[4]-a[4])&&1E-6>Math.abs(c[5]-a[5])&&1E-6>Math.abs(c[6]-a[6])&&1E-6>Math.abs(c[7]-a[7])&&1E-6>Math.abs(c[8]-a[8])&&1E-6>Math.abs(c[9]-a[9])&&1E-6>Math.abs(c[10]-a[10])&&1E-6>Math.abs(c[11]-a[11])&&1E-6>Math.abs(c[12]- +a[12])&&1E-6>Math.abs(c[13]-a[13])&&1E-6>Math.abs(c[14]-a[14])&&1E-6>Math.abs(c[15]-a[15])},identity:function(c){c||(c=m.create());c[0]=1;c[1]=0;c[2]=0;c[3]=0;c[4]=0;c[5]=1;c[6]=0;c[7]=0;c[8]=0;c[9]=0;c[10]=1;c[11]=0;c[12]=0;c[13]=0;c[14]=0;c[15]=1;return c},transpose:function(c,a){if(!a||c===a){a=c[1];var b=c[2],d=c[3],g=c[6],h=c[7],p=c[11];c[1]=c[4];c[2]=c[8];c[3]=c[12];c[4]=a;c[6]=c[9];c[7]=c[13];c[8]=b;c[9]=g;c[11]=c[14];c[12]=d;c[13]=h;c[14]=p;return c}a[0]=c[0];a[1]=c[4];a[2]=c[8];a[3]=c[12]; +a[4]=c[1];a[5]=c[5];a[6]=c[9];a[7]=c[13];a[8]=c[2];a[9]=c[6];a[10]=c[10];a[11]=c[14];a[12]=c[3];a[13]=c[7];a[14]=c[11];a[15]=c[15];return a},determinant:function(c){var a=c[0],b=c[1],d=c[2],g=c[3],h=c[4],e=c[5],m=c[6],l=c[7],v=c[8],f=c[9],k=c[10],x=c[11],u=c[12],w=c[13],r=c[14];c=c[15];return u*f*m*g-v*w*m*g-u*e*k*g+h*w*k*g+v*e*r*g-h*f*r*g-u*f*d*l+v*w*d*l+u*b*k*l-a*w*k*l-v*b*r*l+a*f*r*l+u*e*d*x-h*w*d*x-u*b*m*x+a*w*m*x+h*b*r*x-a*e*r*x-v*e*d*c+h*f*d*c+v*b*m*c-a*f*m*c-h*b*k*c+a*e*k*c},inverse:function(c, +a){a||(a=c);var b=c[0],d=c[1],g=c[2],h=c[3],e=c[4],p=c[5],m=c[6],l=c[7],v=c[8],f=c[9],k=c[10],x=c[11],u=c[12],w=c[13],r=c[14];c=c[15];var n=b*p-d*e,z=b*m-g*e,y=b*l-h*e,q=d*m-g*p,V=d*l-h*p,Y=g*l-h*m,T=v*w-f*u,R=v*r-k*u,N=v*c-x*u,S=f*r-k*w,aa=f*c-x*w,Z=k*c-x*r,I=n*Z-z*aa+y*S+q*N-V*R+Y*T;if(!I)return null;I=1/I;a[0]=(p*Z-m*aa+l*S)*I;a[1]=(-d*Z+g*aa-h*S)*I;a[2]=(w*Y-r*V+c*q)*I;a[3]=(-f*Y+k*V-x*q)*I;a[4]=(-e*Z+m*N-l*R)*I;a[5]=(b*Z-g*N+h*R)*I;a[6]=(-u*Y+r*y-c*z)*I;a[7]=(v*Y-k*y+x*z)*I;a[8]=(e*aa-p*N+l* +T)*I;a[9]=(-b*aa+d*N-h*T)*I;a[10]=(u*V-w*y+c*n)*I;a[11]=(-v*V+f*y-x*n)*I;a[12]=(-e*S+p*R-m*T)*I;a[13]=(b*S-d*R+g*T)*I;a[14]=(-u*q+w*z-r*n)*I;a[15]=(v*q-f*z+k*n)*I;return a},toRotationMat:function(c,a){a||(a=m.create());a[0]=c[0];a[1]=c[1];a[2]=c[2];a[3]=c[3];a[4]=c[4];a[5]=c[5];a[6]=c[6];a[7]=c[7];a[8]=c[8];a[9]=c[9];a[10]=c[10];a[11]=c[11];a[12]=0;a[13]=0;a[14]=0;a[15]=1;return a},toMat3:function(c,a){a||(a=v.create());a[0]=c[0];a[1]=c[1];a[2]=c[2];a[3]=c[4];a[4]=c[5];a[5]=c[6];a[6]=c[8];a[7]=c[9]; +a[8]=c[10];return a},toInverseMat3:function(c,a){var b=c[0],d=c[1],g=c[2],h=c[4],e=c[5],p=c[6],m=c[8],l=c[9];c=c[10];var 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+.9*g.atoms_font_size_2D,b=!1,w=3*e.PI/2));a.font=v;a.fillText("H",this.x+c,this.y+d);a.font=h;a.fillText(u,this.x+c+z/2+l/2,this.y+d+.3*g.atoms_font_size_2D);this.textBounds.push({x:this.x+c-z/2,y:this.y+d-g.atoms_font_size_2D/2+1,w:z,h:g.atoms_font_size_2D-2});this.textBounds.push({x:this.x+c+z/2,y:this.y+d+.3*g.atoms_font_size_2D-g.atoms_font_size_2D/2+1,w:l,h:.8*g.atoms_font_size_2D-2})}else v=m/2+z/2,u=0,1===this.bondNumber?this.angleOfLeastInterference>e.PI/2&&this.angleOfLeastInterference<3* +e.PI/2&&(v=-m/2-z/2-k/2,b=!1,w=e.PI):this.angleOfLeastInterference<=e.PI/4||(this.angleOfLeastInterference<3*e.PI/4?(v=0,u=.9*-g.atoms_font_size_2D,b=!1,w=e.PI/2):this.angleOfLeastInterference<=5*e.PI/4?(v=-m/2-z/2-k/2,b=!1,w=e.PI):this.angleOfLeastInterference<7*e.PI/4&&(v=0,u=.9*g.atoms_font_size_2D,b=!1,w=3*e.PI/2)),a.fillText("H",this.x+v,this.y+u),this.textBounds.push({x:this.x+v-z/2,y:this.y+u-g.atoms_font_size_2D/2+1,w:z,h:g.atoms_font_size_2D-2});b&&(h+=z)}0!==this.charge&&(m=this.charge.toFixed(0), +m="1"===m?"+":"-1"===m?"\u2013":m.startsWith("-")?m.substring(1)+"\u2013":m+"+",k=a.measureText(m).width,h+=k/2,a.textAlign="center",a.textBaseline="middle",a.font=q.getFontString(e.floor(.8*g.atoms_font_size_2D),g.atoms_font_families_2D,g.atoms_font_bold_2D,g.atoms_font_italic_2D),a.fillText(m,this.x+h-1,this.y-g.atoms_font_size_2D/2+1),this.textBounds.push({x:this.x+h-k/2-1,y:this.y-1.8*g.atoms_font_size_2D/2+5,w:k,h:g.atoms_font_size_2D/2-1}))}else r.CondensedLabel?this.label.match(d)?(a.textAlign= +"left",this.error&&(a.fillStyle=g.colorError),a.fillText(this.label,this.x,this.y),h=a.measureText(this.label).width,this.textBounds.push({x:this.x+1,y:this.y-g.atoms_font_size_2D/2+1,w:h,h:g.atoms_font_size_2D-2})):(this.condensed&&this.condensed.text===this.label||(this.condensed=new r.CondensedLabel(this,this.label)),this.condensed.draw(a,g)):(a.fillText(this.label,this.x,this.y),h=a.measureText(this.label).width,this.textBounds.push({x:this.x-h/2,y:this.y-g.atoms_font_size_2D/2+1,w:h,h:g.atoms_font_size_2D- +2}));if(0b?0:e.floor(b)};h.getBounds=function(){let a=new n.Bounds;a.expand(this.x,this.y);if(this.textBounds)for(let b=0,d=this.textBounds.length;bthis.ring.center.angle(this.a2)&&!(this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)>e.PI)||this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)<-e.PI;b.beginPath();D?(b.moveTo(r,n),b.lineTo(y,B)):(b.moveTo(z,q),b.lineTo(A,C));2!==this.bondOrder&&b.setLineDash([a.bonds_hashSpacing_2D, +a.bonds_hashSpacing_2D]);b.stroke();b.setLineDash([])}}else{let g=d-c*u,e=f+k*u,l=d+c*u,v=f-k*u,x=h+c*u,p=m-k*u,w=h-c*u,r=m+k*u;b.beginPath();b.moveTo(g,e);b.lineTo(w,r);b.stroke();b.beginPath();b.moveTo(l,v);b.lineTo(x,p);2!==this.bondOrder&&b.setLineDash([a.bonds_hashWidth_2D,a.bonds_hashSpacing_2D]);b.stroke();b.setLineDash([])}break}case 3:{let g=a.bonds_useAbsoluteSaturationWidths_2D?a.bonds_saturationWidthAbs_2D:this.a1.distance(this.a2)*a.bonds_saturationWidth_2D,l=this.a1.angle(this.a2)+e.PI/ +2,c=e.cos(l),k=e.sin(l),v=d-c*g,u=f+k*g,x=d+c*g,w=f-k*g,r=h+c*g,n=m-k*g,q=h-c*g,J=m+k*g;b.beginPath();b.moveTo(v,u);b.lineTo(q,J);b.moveTo(x,w);b.lineTo(r,n);b.moveTo(d,f);b.lineTo(h,m);b.stroke()}}}};f.drawDecorations=function(b,a){if(this.isHover||this.isSelected){let d=2*e.PI,h=(this.a1.angleForStupidCanvasArcs(this.a2)+e.PI/2)%d;b.strokeStyle=this.isHover?a.colorHover:a.colorSelect;b.lineWidth=1.2;b.beginPath();a=(h+e.PI)%d;a%=2*e.PI;b.arc(this.a1.x,this.a1.y,7,h,a,!1);b.stroke();b.beginPath(); +h+=e.PI;a=(h+e.PI)%d;b.arc(this.a2.x,this.a2.y,7,h,a,!1);b.stroke()}};f.drawLewisStyle=function(b,a,d,l,f,m){var g=this.a1.angle(this.a2);let h=g+e.PI/2;f-=d;m-=l;f=e.sqrt(f*f+m*m)/(this.bondOrder+1);m=f*e.cos(g);g=-f*e.sin(g);d+=m;l+=g;for(f=0;f=d.a1.closestDistance&&h.macro_atomToLigandDistance>=d.a2.closestDistance)&&d.render(b,this.residueSpecs?this.residueSpecs:h)}}if(h.macro_displayAtoms){0=d.closestDistance)&&d.render(b,this.residueSpecs?this.residueSpecs:h)}}if(h.bonds_display){d=[];var e=[];0b;b++)g[4*a+b]+=g[4*(a-1)+b];m[a]=new f.Atom("",g[12]/g[15],g[13]/g[15],g[14]/g[15])}d[l]=m}if(l&&this.arrow)for(let f=0,m=v;fl)if(b.strokeStyle="black",b.lineWidth=1,0===m%2){b.beginPath();b.moveTo(n,a-k);b.lineTo(n,a-k+2);b.stroke();let e=w.toFixed(5);for(;"0"===e.charAt(e.length-1);)e=e.substring(0,e.length-1);"."===e.charAt(e.length-1)&&(e=e.substring(0,e.length-1));let c=b.measureText(e).width;d.plots_flipXAxis&& +(c*=-1);let h=n-c/2;if(d.plots_flipXAxis?hr)b.fillText(e,n,a-k+2),r=n+c/2;d.plots_showGrid&&(b.strokeStyle=d.plots_gridColor,b.lineWidth=d.plots_gridLineWidth,b.beginPath(),b.moveTo(n,a-k),b.lineTo(n,g),b.stroke())}else b.beginPath(),b.moveTo(n,a-k),b.lineTo(n,a-k+2),b.stroke();m++}if(d.plots_showYAxis||d.plots_showGrid)for(u=1/d.scale,b.textAlign="right",b.textBaseline="middle",m=0;10>=m;m++)if(w=u/10*m,r=g+(a-k-g)*(1-w*d.scale),d.plots_showGrid&&(b.strokeStyle=d.plots_gridColor,b.lineWidth= +d.plots_gridLineWidth,b.beginPath(),b.moveTo(l,r),b.lineTo(h,r),b.stroke()),d.plots_showYAxis){b.strokeStyle="black";b.lineWidth=1;b.beginPath();b.moveTo(l,r);b.lineTo(l-3,r);b.stroke();n=100*w;w=e.max(0,3-e.floor(n).toString().length);n=n.toFixed(w);if(0=f&&c=f&&pthis.integrationSensitivity&&l.push(new q.Point(this.data[m].x,this.data[m].y));r||(b.moveTo(c,h),r=!0);b.lineTo(c,h);u++;0===u%1E3&&(b.stroke(),b.beginPath(), +b.moveTo(c,h));if(n)break}else r&&(n=!0)}}else for(let e=0,l=this.data.length;e=f&&rl[0].x;if(this.flipXAxis&&!r||!this.flipXAxis&&r){for(r=l.length-2;0<=r;r--)l[r].y+=l[r+1].y;r=l[0].y}else{for(let a=1,b=l.length;a< +b;a++)l[a].y+=l[a-1].y;r=l[l.length-1].y}for(let e=0,m=l.length;eb){var e=d;d=b;b=e}e=-1;let a=-Infinity,g=!1;for(let h=0,f=this.data.length;ha&&(g=!0,a=f.y,e=h);else if(g)break}if(-1=== +e)return k;d=this.data[e];return new ChemDoodle.structures.Point(d.x,100*d.y)};r.getClosestPeakInternalCoordinates=function(b){var d=this.getInverseTransformedX(b);b=0;var h=Infinity;for(let g=0,f=this.data.length;gg)g=this.data[a].y,h=a;else break;for(g=b-1;0<=g;g--)if(this.data[g].y+.05>a)a=this.data[g].y,d=g;else break;b=this.data[d- +b>h-b?h:d];return new ChemDoodle.structures.Point(b.x,100*b.y)}})(ChemDoodle.extensions,ChemDoodle.structures,ChemDoodle.math,ChemDoodle.lib.jQuery,Math); +(function(f,q,n,r){q._Shape=function(){};q=q._Shape.prototype;q.drawDecorations=function(e,f){if(this.isHover){let b=this.getPoints();for(let d=0,h=b.length;dthis.b2.getCenter().x?this.textPos=this.ps[0].x>this.ps[1].x+5?this.ps[0]:this.ps[1]:this.textPos=this.ps[2].x>this.ps[3].x+ +5?this.ps[2]:this.ps[3];!this.error&&0e.PI&&(b=[a.angleOfLeastInterference]);if(a.bonds)for(let g=0,e=a.bonds.length;g2*e.PI;)b[a]-=2*e.PI;for(;0>b[a];)b[a]+=2*e.PI}return b},d=function(a,b){let d=3;if(a instanceof n.Atom){if(a.isLabelVisible(b)&&(d=8),0!==a.charge||0!==a.numRadical||0!==a.numLonePair)d=13}else a instanceof n.Point?d=0:1b.distance(r)?c=!1:l=!1);a.beginPath();a.moveTo(g.x,g.y);c&&a.lineTo(b.x,b.y);a.lineTo(f, +m);l&&a.lineTo(z.x,z.y);a.closePath();a.fill();a.stroke();a.beginPath();a.moveTo(k.x,k.y);a.bezierCurveTo(r.x,r.y,u.x,u.y,w.x,w.y);a.stroke();y.push([k,r,u,w])};r.Pusher=function(a,b,d){this.o1=a;this.o2=b;this.numElectron=d?d:1};r=r.Pusher.prototype=new r._Shape;r.drawDecorations=function(a,b){if(this.isHover){var d=this.o1 instanceof n.Atom?new n.Point(this.o1.x,this.o1.y):this.o1.getCenter(),g=this.o2 instanceof n.Atom?new n.Point(this.o2.x,this.o2.y):this.o2.getCenter();d=[d,g];for(let e=0,h= +d.length;ee.abs(m-e.PI)&&this.o1.molCenter===this.o2.molCenter&&(g+=e.PI/2,k-=e.PI/2,c.x=l.x+35*e.cos(g+e.PI),c.y=l.y-35*e.sin(g+e.PI),p.x=v.x+35*e.cos(k+e.PI),p.y=v.y-35*e.sin(k+e.PI)),h(a,d,this.o1,this.o2,l,c,p,v,this.numElectron,this.caches))}};r.getPoints=function(){return[]};r.isOver=function(a,b){for(let d=0,g=this.caches.length;de?(d=0,e+=h):ea;a++)d.push(b.x,b.y,k/2),d.push(b.x,b.y,-k/2),d.push(l.x,l.y,k/2),d.push(l.x,l.y,-k/2);for(l=0;4>l;l++)h.push(g[0],g[1],g[2]);h.push(0,0,1);h.push(0,0,-1);h.push(0,0,1);h.push(0,0,-1);a.add(b)}a.x/=b;a.y/=b;h.push(0,0,1);d.push(a.x,a.y,k/2);h.push(0,0,-1);d.push(a.x,a.y,-k/2);e=[];k=8*b;for(let a= +0,d=b;aa&&(e++,g=0);let l=e*c;f&&h.strokeText(d,g,l+c/2);h.fillText(d,g,l+c/2);w.x=g;w.y=l;u+= +d;g+=r}this.text=u;this.data=n;this.charHeight=d;b.bindTexture(b.TEXTURE_2D,this.textureImage);b.texImage2D(b.TEXTURE_2D,0,b.RGBA,b.RGBA,b.UNSIGNED_BYTE,l);b.bindTexture(b.TEXTURE_2D,null)};f.pushVertexData=function(b,d,e,a){let g=b.toString().split(""),f=this.getHeight(),h=this.getWidth();b=-this.textWidth(b)/2/k;let m=-this.charHeight/2/k;for(let l=0,v=g.length;ll;l++)w=l/60*e.PI,m.push(new n.Point(2*e.cos(w),-2*e.sin(w)));m.push(new n.Point(-2,0),new n.Point(-2,4),new n.Point(2,4));let C=new n.d3.Shape(m,1);this.render=function(c,g){this.bindBuffers(c);c.material.setDiffuseColor(c,g.macro_colorByChain?this.chainColor:g.nucleics_tubeColor);c.drawElements(c.TRIANGLES, +this.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0);if(this.partitions)for(let b=1,d=this.partitions.length;bl;l++){var m=this.ends[l];m=k.translate(k.identity(),[m.x,m.y,m.z]);var p=v/2;k.scale(m,[p,p,p]);c.shader.setMatrixUniforms(c,m);c.drawElements(c.TRIANGLES,c.sphereBuffer.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0)}c.cylinderBuffer.bindBuffers(c); +for(let a=0,d=h.length-1;ab.dot(p,b.cross(u, +r))&&(w*=-1),k.rotateY(m,w);g.macro_colorByChain||("shapely"===g.nucleics_residueColor?q[l.name]?c.material.setDiffuseColor(c,q[l.name].shapelyColor):c.material.setDiffuseColor(c,q["*"].shapelyColor):"rainbow"===g.nucleics_residueColor&&c.material.setDiffuseColor(c,d.rainbowAt(a,n,g.macro_rainbowColors)));c.shader.setMatrixUniforms(c,m);c.drawElements(c.TRIANGLES,C.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0)}}};r.Tube.prototype=new r._Mesh;r.CatmullTube=function(a,d,f,h){var k=[];a.push(a[a.length- +1]);for(let b=0,d=a.length-2;b<=d;b++){var l=a[0==b?0:b-1],m=a[b+0],v=a[b+1],c=a[b==d?b+1:b+2],p=[];for(let a=0;ag;g++){var e=this.ends[g];e=k.translate(k.identity(),[e.x,e.y,e.z]);let a=d.proteins_tubeThickness/2;k.scale(e,[a,a,a]);b.shader.setMatrixUniforms(b,e);b.drawElements(b.TRIANGLES,b.sphereBuffer.vertexIndexBuffer.numItems,b.UNSIGNED_SHORT,0)}}})(ChemDoodle.extensions,ChemDoodle.RESIDUE,ChemDoodle.structures,ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4, +ChemDoodle.lib.vec3,ChemDoodle.math); +(function(f,q,n){f.UnitCell=function(f){this.unitCell=f;let e=[],k=[];var b=function(b,f,a,g){e.push(b[0],b[1],b[2]);e.push(f[0],f[1],f[2]);e.push(a[0],a[1],a[2]);e.push(g[0],g[1],g[2]);for(b=0;4>b;b++)k.push(0,0,0)};b(f.o,f.x,f.xy,f.y);b(f.o,f.y,f.yz,f.z);b(f.o,f.z,f.xz,f.x);b(f.yz,f.y,f.xy,f.xyz);b(f.xyz,f.xz,f.z,f.yz);b(f.xy,f.x,f.xz,f.xyz);f=[];for(b=0;6>b;b++){let d=4*b;f.push(d,d+1,d+1,d+2,d+2,d+3,d+3,d)}this.storeData(e,k,f)};(f.UnitCell.prototype=new f._Mesh).render=function(f,e){f.shader.setMatrixUniforms(f); +this.bindBuffers(f);f.material.setDiffuseColor(f,e.shapes_color);f.lineWidth(e.shapes_lineWidth);f.drawElements(f.LINES,this.vertexIndexBuffer.numItems,f.UNSIGNED_SHORT,0)}})(ChemDoodle.structures.d3,ChemDoodle.lib.vec3); +(function(f,q,n,r){f.Framebuffer=function(){};f=f.Framebuffer.prototype;f.init=function(e){this.framebuffer=e.createFramebuffer()};f.setColorTexture=function(e,f,b){b=b===r?0:b;e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.bindTexture(e.TEXTURE_2D,f);e.framebufferTexture2D(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0+b,e.TEXTURE_2D,f,0);e.bindTexture(e.TEXTURE_2D,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setColorRenderbuffer=function(e,f,b){b=b===r?0:b;e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer); +e.bindRenderbuffer(e.RENDERBUFFER,f);e.framebufferRenderbuffer(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0+b,e.RENDERBUFFER,f);e.bindRenderbuffer(e.RENDERBUFFER,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setDepthTexture=function(e,f){e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.bindTexture(e.TEXTURE_2D,f);e.framebufferTexture2D(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.TEXTURE_2D,f,0);e.bindTexture(e.TEXTURE_2D,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setDepthRenderbuffer=function(e,f){e.bindFramebuffer(e.FRAMEBUFFER, +this.framebuffer);e.bindRenderbuffer(e.RENDERBUFFER,f);e.framebufferRenderbuffer(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.RENDERBUFFER,f);e.bindRenderbuffer(e.RENDERBUFFER,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.bind=function(e,f,b){e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.viewport(0,0,f,b)}})(ChemDoodle.structures.d3,ChemDoodle.math,document); +(function(f,q,n,r){f.Renderbuffer=function(){};f=f.Renderbuffer.prototype;f.init=function(e,f){this.renderbuffer=e.createRenderbuffer();this.format=f};f.setParameter=function(e,f,b){this.width=f;this.height=b;e.bindRenderbuffer(e.RENDERBUFFER,this.renderbuffer);e.renderbufferStorage(e.RENDERBUFFER,this.format,this.width,this.height);e.bindRenderbuffer(e.RENDERBUFFER,null)}})(ChemDoodle.structures.d3,ChemDoodle.math,document); +(function(f,q,n,r){q.SSAO=function(){};f=q.SSAO.prototype;f.initSampleKernel=function(e){let f=[];for(let d=0;db;b++)f.push(2*n.random()-1),f.push(2*n.random()-1),f.push(0);this.noiseTexture=e.createTexture();e.bindTexture(e.TEXTURE_2D,this.noiseTexture);e.texImage2D(e.TEXTURE_2D,0,e.RGB,4,4, +0,e.RGB,e.FLOAT,new Float32Array(f));e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MIN_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MAG_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_S,e.REPEAT);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_T,e.REPEAT);e.bindTexture(e.TEXTURE_2D,null)}})(ChemDoodle.math,ChemDoodle.structures.d3,Math); +(function(f,q,n,r){f.Texture=function(){};f=f.Texture.prototype;f.init=function(e,f,b,d){this.texture=e.createTexture();this.type=f;this.internalFormat=b;this.format=d!==r?d:b;e.bindTexture(e.TEXTURE_2D,this.texture);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MAG_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MIN_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_S,e.CLAMP_TO_EDGE);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_T,e.CLAMP_TO_EDGE);e.bindTexture(e.TEXTURE_2D,null)};f.setParameter= +function(e,f,b){this.width=f;this.height=b;e.bindTexture(e.TEXTURE_2D,this.texture);e.texImage2D(e.TEXTURE_2D,0,this.internalFormat,this.width,this.height,0,this.format,this.type,null);e.bindTexture(e.TEXTURE_2D,null)}})(ChemDoodle.structures.d3,ChemDoodle.math,document); +(function(f,q,n,r,e){f._Shader=function(){};f=f._Shader.prototype;f.useShaderProgram=function(e){e.useProgram(this.gProgram);e.shader=this};f.init=function(e){let b=this.getShader(e,"vertex-shader");b||(b=this.loadDefaultVertexShader(e));let d=this.getShader(e,"fragment-shader");d||(d=this.loadDefaultFragmentShader(e));this.gProgram=e.createProgram();e.attachShader(this.gProgram,b);e.attachShader(this.gProgram,d);this.onShaderAttached(e);e.linkProgram(this.gProgram);e.getProgramParameter(this.gProgram, +e.LINK_STATUS)||alert("Could not initialize shaders: "+e.getProgramInfoLog(this.gProgram));e.useProgram(this.gProgram);this.initUniformLocations(e);e.useProgram(null)};f.onShaderAttached=function(e){this.vertexPositionAttribute=0;this.vertexNormalAttribute=1;e.bindAttribLocation(this.gProgram,this.vertexPositionAttribute,"a_vertex_position");e.bindAttribLocation(this.gProgram,this.vertexNormalAttribute,"a_vertex_normal")};f.getShaderFromStr=function(f,b,d){b=f.createShader(b);f.shaderSource(b,d); +f.compileShader(b);return f.getShaderParameter(b,f.COMPILE_STATUS)?b:(alert(shaderScript.type+" "+f.getShaderInfoLog(b)),f.deleteShader(b),e)};f.enableAttribsArray=function(e){e.enableVertexAttribArray(this.vertexPositionAttribute)};f.disableAttribsArray=function(e){e.disableVertexAttribArray(this.vertexPositionAttribute)};f.getShader=function(f,b){b=r.getElementById(b);if(!b)return e;var d=[];let h=b.firstChild;for(;h;)3===h.nodeType&&d.push(h.textContent),h=h.nextSibling;d=d.join("");if("x-shader/x-fragment"=== +b.type)f=this.getShaderFromStr(f,f.FRAGMENT_SHADER,d);else if("x-shader/x-vertex"===b.type)f=this.getShaderFromStr(f,f.VERTEX_SHADER,d);else return e;return f};f.initUniformLocations=function(e){this.modelViewMatrixUniform=e.getUniformLocation(this.gProgram,"u_model_view_matrix");this.projectionMatrixUniform=e.getUniformLocation(this.gProgram,"u_projection_matrix")};f.loadDefaultVertexShader=function(e){};f.loadDefaultFragmentShader=function(e){};f.setMatrixUniforms=function(f,b){b===e?this.setModelViewMatrix(f, +f.modelViewMatrix):this.setModelViewMatrix(f,n.multiply(f.modelViewMatrix,b,[]))};f.setProjectionMatrix=function(e,b){e.uniformMatrix4fv(this.projectionMatrixUniform,!1,b)};f.setModelViewMatrix=function(e,b){e.uniformMatrix4fv(this.modelViewMatrixUniform,!1,b)};f.setMaterialAmbientColor=function(e,b){};f.setMaterialDiffuseColor=function(e,b){};f.setMaterialSpecularColor=function(e,b){};f.setMaterialShininess=function(e,b){};f.setMaterialAlpha=function(e,b){}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3, +ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.FXAAShader=function(){};let k=f._Shader.prototype;f=f.FXAAShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.buffersizeUniform=b.getUniformLocation(this.gProgram,"u_buffersize");this.antialiasUniform=b.getUniformLocation(this.gProgram,"u_antialias");this.edgeThresholdUniform=b.getUniformLocation(this.gProgram,"u_edge_threshold");this.edgeThresholdMinUniform=b.getUniformLocation(this.gProgram,"u_edge_threshold_min");this.searchStepsUniform= +b.getUniformLocation(this.gProgram,"u_search_steps");this.searchThresholdUniform=b.getUniformLocation(this.gProgram,"u_search_threshold");this.subpixCapUniform=b.getUniformLocation(this.gProgram,"u_subpix_cap");this.subpixTrimUniform=b.getUniformLocation(this.gProgram,"u_subpix_trim")};f.setBuffersize=function(b,d,e){b.uniform2f(this.buffersizeUniform,d,e)};f.setAntialias=function(b,d){b.uniform1f(this.antialiasUniform,d)};f.setEdgeThreshold=function(b,d){b.uniform1f(this.edgeThresholdUniform,d)}; +f.setEdgeThresholdMin=function(b,d){b.uniform1f(this.edgeThresholdMinUniform,d)};f.setSearchSteps=function(b,d){b.uniform1i(this.searchStepsUniform,d)};f.setSearchThreshold=function(b,d){b.uniform1f(this.searchThresholdUniform,d)};f.setSubpixCap=function(b,d){b.uniform1f(this.subpixCapUniform,d)};f.setSubpixTrim=function(b,d){b.uniform1f(this.subpixTrimUniform,d)};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")}; +f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b,b.FRAGMENT_SHADER,"precision mediump float;\nconst int fxaaMaxSearchSteps \x3d 128;\nuniform float u_edge_threshold;\nuniform float u_edge_threshold_min;\nuniform int u_search_steps;\nuniform float u_search_threshold;\nuniform float u_subpix_cap;\nuniform float u_subpix_trim;\nuniform sampler2D u_sampler0;\nuniform vec2 u_buffersize;\nuniform bool u_antialias;\nvarying vec2 v_texcoord;\nfloat FxaaLuma(vec3 rgb) {\nreturn rgb.y * (0.587/0.299) + rgb.x;\n}\nvec3 FxaaLerp3(vec3 a, vec3 b, float amountOfA) {\nreturn (vec3(-amountOfA) * b) + ((a * vec3(amountOfA)) + b);\n}\nvec4 FxaaTexOff(sampler2D tex, vec2 pos, vec2 off, vec2 rcpFrame) {\nreturn texture2D(tex, pos + off * rcpFrame);\n}\nvec3 FxaaPixelShader(vec2 pos, sampler2D tex, vec2 rcpFrame) {\nfloat subpix_trim_scale \x3d (1.0/(1.0 - u_subpix_trim));\nvec3 rgbN \x3d FxaaTexOff(tex, pos.xy, vec2( 0.,-1.), rcpFrame).xyz;\nvec3 rgbW \x3d FxaaTexOff(tex, pos.xy, vec2(-1., 0.), rcpFrame).xyz;\nvec3 rgbM \x3d FxaaTexOff(tex, pos.xy, vec2( 0., 0.), rcpFrame).xyz;\nvec3 rgbE \x3d FxaaTexOff(tex, pos.xy, vec2( 1., 0.), rcpFrame).xyz;\nvec3 rgbS \x3d FxaaTexOff(tex, pos.xy, vec2( 0., 1.), rcpFrame).xyz;\nfloat lumaN \x3d FxaaLuma(rgbN);\nfloat lumaW \x3d FxaaLuma(rgbW);\nfloat lumaM \x3d FxaaLuma(rgbM);\nfloat lumaE \x3d FxaaLuma(rgbE);\nfloat lumaS \x3d FxaaLuma(rgbS);\nfloat rangeMin \x3d min(lumaM, min(min(lumaN, lumaW), min(lumaS, lumaE)));\nfloat rangeMax \x3d max(lumaM, max(max(lumaN, lumaW), max(lumaS, lumaE)));\nfloat range \x3d rangeMax - rangeMin;\nif(range \x3c max(u_edge_threshold_min, rangeMax * u_edge_threshold)) {\nreturn rgbM;\n}\nvec3 rgbL \x3d rgbN + rgbW + rgbM + rgbE + rgbS;\nfloat lumaL \x3d (lumaN + lumaW + lumaE + lumaS) * 0.25;\nfloat rangeL \x3d abs(lumaL - lumaM);\nfloat blendL \x3d max(0.0, (rangeL / range) - u_subpix_trim) * subpix_trim_scale;\nblendL \x3d min(u_subpix_cap, blendL);\nvec3 rgbNW \x3d FxaaTexOff(tex, pos.xy, vec2(-1.,-1.), rcpFrame).xyz;\nvec3 rgbNE \x3d FxaaTexOff(tex, pos.xy, vec2( 1.,-1.), rcpFrame).xyz;\nvec3 rgbSW \x3d FxaaTexOff(tex, pos.xy, vec2(-1., 1.), rcpFrame).xyz;\nvec3 rgbSE \x3d FxaaTexOff(tex, pos.xy, vec2( 1., 1.), rcpFrame).xyz;\nrgbL +\x3d (rgbNW + rgbNE + rgbSW + rgbSE);\nrgbL *\x3d vec3(1.0/9.0);\nfloat lumaNW \x3d FxaaLuma(rgbNW);\nfloat lumaNE \x3d FxaaLuma(rgbNE);\nfloat lumaSW \x3d FxaaLuma(rgbSW);\nfloat lumaSE \x3d FxaaLuma(rgbSE);\nfloat edgeVert \x3d\nabs((0.25 * lumaNW) + (-0.5 * lumaN) + (0.25 * lumaNE)) +\nabs((0.50 * lumaW ) + (-1.0 * lumaM) + (0.50 * lumaE )) +\nabs((0.25 * lumaSW) + (-0.5 * lumaS) + (0.25 * lumaSE));\nfloat edgeHorz \x3d\nabs((0.25 * lumaNW) + (-0.5 * lumaW) + (0.25 * lumaSW)) +\nabs((0.50 * lumaN ) + (-1.0 * lumaM) + (0.50 * lumaS )) +\nabs((0.25 * lumaNE) + (-0.5 * lumaE) + (0.25 * lumaSE));\nbool horzSpan \x3d edgeHorz \x3e\x3d edgeVert;\nfloat lengthSign \x3d horzSpan ? -rcpFrame.y : -rcpFrame.x;\nif(!horzSpan) {\nlumaN \x3d lumaW;\nlumaS \x3d lumaE;\n}\nfloat gradientN \x3d abs(lumaN - lumaM);\nfloat gradientS \x3d abs(lumaS - lumaM);\nlumaN \x3d (lumaN + lumaM) * 0.5;\nlumaS \x3d (lumaS + lumaM) * 0.5;\nif (gradientN \x3c gradientS) {\nlumaN \x3d lumaS;\nlumaN \x3d lumaS;\ngradientN \x3d gradientS;\nlengthSign *\x3d -1.0;\n}\nvec2 posN;\nposN.x \x3d pos.x + (horzSpan ? 0.0 : lengthSign * 0.5);\nposN.y \x3d pos.y + (horzSpan ? lengthSign * 0.5 : 0.0);\ngradientN *\x3d u_search_threshold;\nvec2 posP \x3d posN;\nvec2 offNP \x3d horzSpan ? vec2(rcpFrame.x, 0.0) : vec2(0.0, rcpFrame.y);\nfloat lumaEndN \x3d lumaN;\nfloat lumaEndP \x3d lumaN;\nbool doneN \x3d false;\nbool doneP \x3d false;\nposN +\x3d offNP * vec2(-1.0, -1.0);\nposP +\x3d offNP * vec2( 1.0, 1.0);\nfor(int i \x3d 0; i \x3c fxaaMaxSearchSteps; i++) {\nif(i \x3e\x3d u_search_steps) break;\nif(!doneN) {\nlumaEndN \x3d FxaaLuma(texture2D(tex, posN.xy).xyz);\n}\nif(!doneP) {\nlumaEndP \x3d FxaaLuma(texture2D(tex, posP.xy).xyz);\n}\ndoneN \x3d doneN || (abs(lumaEndN - lumaN) \x3e\x3d gradientN);\ndoneP \x3d doneP || (abs(lumaEndP - lumaN) \x3e\x3d gradientN);\nif(doneN \x26\x26 doneP) {\nbreak;\n}\nif(!doneN) {\nposN -\x3d offNP;\n}\nif(!doneP) {\nposP +\x3d offNP;\n}\n}\nfloat dstN \x3d horzSpan ? pos.x - posN.x : pos.y - posN.y;\nfloat dstP \x3d horzSpan ? posP.x - pos.x : posP.y - pos.y;\nbool directionN \x3d dstN \x3c dstP;\nlumaEndN \x3d directionN ? lumaEndN : lumaEndP;\nif(((lumaM - lumaN) \x3c 0.0) \x3d\x3d ((lumaEndN - lumaN) \x3c 0.0)) {\nlengthSign \x3d 0.0;\n}\nfloat spanLength \x3d (dstP + dstN);\ndstN \x3d directionN ? dstN : dstP;\nfloat subPixelOffset \x3d (0.5 + (dstN * (-1.0/spanLength))) * lengthSign;\nvec3 rgbF \x3d texture2D(tex, vec2(\npos.x + (horzSpan ? 0.0 : subPixelOffset),\npos.y + (horzSpan ? subPixelOffset : 0.0))).xyz;\nreturn FxaaLerp3(rgbL, rgbF, blendL);\n}\nvoid main() {\ngl_FragColor \x3d texture2D(u_sampler0, v_texcoord);\nif(u_antialias) {\ngl_FragColor.xyz \x3d FxaaPixelShader(v_texcoord, u_sampler0, 1. / u_buffersize).xyz;\n}\n}")}})(ChemDoodle.structures.d3, +ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.LabelShader=function(){};let k=f._Shader.prototype;f=f.LabelShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.dimensionUniform=b.getUniformLocation(this.gProgram,"u_dimension")};f.onShaderAttached=function(b){k.onShaderAttached.call(this,b);this.vertexTexCoordAttribute=2;b.bindAttribLocation(this.gProgram,this.vertexTexCoordAttribute,"a_vertex_texcoord")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b, +b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;attribute vec3 a_vertex_normal;attribute vec2 a_vertex_texcoord;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;uniform vec2 u_dimension;varying vec2 v_texcoord;void main() {gl_Position \x3d u_model_view_matrix * vec4(a_vertex_position, 1.);vec4 depth_pos \x3d vec4(gl_Position);depth_pos.z +\x3d a_vertex_normal.z;gl_Position \x3d u_projection_matrix * gl_Position;depth_pos \x3d u_projection_matrix * depth_pos;gl_Position /\x3d gl_Position.w;gl_Position.xy +\x3d a_vertex_normal.xy / u_dimension * 2.;gl_Position.z \x3d depth_pos.z / depth_pos.w;v_texcoord \x3d a_vertex_texcoord;}")}; +f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform sampler2D u_image;varying vec2 v_texcoord;void main(void) {gl_FragColor \x3d texture2D(u_image, v_texcoord);}"].join("");return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.enableAttribsArray=function(b){k.enableAttribsArray.call(this,b);b.enableVertexAttribArray(this.vertexNormalAttribute);b.enableVertexAttribArray(this.vertexTexCoordAttribute)};f.disableAttribsArray= +function(b){k.disableAttribsArray.call(this,b);b.disableVertexAttribArray(this.vertexNormalAttribute);b.disableVertexAttribArray(this.vertexTexCoordAttribute)};f.setDimension=function(b,d,e){b.uniform2f(this.dimensionUniform,d,e)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.LightingShader=function(){};let k=f._Shader.prototype;f=f.LightingShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.positionSampleUniform=b.getUniformLocation(this.gProgram,"u_position_sample");this.colorSampleUniform=b.getUniformLocation(this.gProgram,"u_color_sample");this.ssaoSampleUniform=b.getUniformLocation(this.gProgram,"u_ssao_sample");this.outlineSampleUniform=b.getUniformLocation(this.gProgram,"u_outline_sample")}; +f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b,b.FRAGMENT_SHADER,"precision mediump float;uniform sampler2D u_position_sample;uniform sampler2D u_color_sample;uniform sampler2D u_ssao_sample;uniform sampler2D u_outline_sample;varying vec2 v_texcoord;void main() {vec4 position \x3d texture2D(u_position_sample, v_texcoord);vec4 color \x3d texture2D(u_color_sample, v_texcoord);vec4 ao \x3d texture2D(u_ssao_sample, v_texcoord);float outline \x3d texture2D(u_outline_sample, v_texcoord).r;if(position.w \x3d\x3d 0. \x26\x26 outline \x3d\x3d 1.) {return;}gl_FragColor \x3d vec4(color.rgb * ao.r * outline, 1.);}")}})(ChemDoodle.structures.d3, +ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.NormalShader=function(){};let k=f._Shader.prototype;f=f.NormalShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.normalMatrixUniform=b.getUniformLocation(this.gProgram,"u_normal_matrix")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;attribute vec3 a_vertex_normal;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;uniform mat3 u_normal_matrix;varying vec3 v_normal;void main() {v_normal \x3d length(a_vertex_normal)\x3d\x3d0. ? a_vertex_normal : u_normal_matrix * a_vertex_normal;gl_Position \x3d u_projection_matrix * u_model_view_matrix * vec4(a_vertex_position, 1.);}")};f.loadDefaultFragmentShader= +function(b){return this.getShaderFromStr(b,b.FRAGMENT_SHADER,"precision mediump float;varying vec3 v_normal;void main(void) {vec3 normal \x3d length(v_normal)\x3d\x3d0. ? vec3(0., 0., 1.) : normalize(v_normal);gl_FragColor \x3d vec4(normal, 0.);}")};f.enableAttribsArray=function(b){k.enableAttribsArray.call(this,b);b.enableVertexAttribArray(this.vertexNormalAttribute)};f.disableAttribsArray=function(b){k.disableAttribsArray.call(this,b);b.disableVertexAttribArray(this.vertexNormalAttribute)};f.setModelViewMatrix= +function(b,d){k.setModelViewMatrix.call(this,b,d);d=q.transpose(n.toInverseMat3(d,[]));b.uniformMatrix3fv(this.normalMatrixUniform,!1,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.OutlineShader=function(){};let k=f._Shader.prototype;f=f.OutlineShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.normalSampleUniform=b.getUniformLocation(this.gProgram,"u_normal_sample");this.depthSampleUniform=b.getUniformLocation(this.gProgram,"u_depth_sample");this.gbufferTextureSizeUniform=b.getUniformLocation(this.gProgram,"u_gbuffer_texture_size");this.normalThresholdUniform=b.getUniformLocation(this.gProgram,"u_normal_threshold"); +this.depthThresholdUniform=b.getUniformLocation(this.gProgram,"u_depth_threshold");this.thicknessUniform=b.getUniformLocation(this.gProgram,"u_thickness")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b, +b.FRAGMENT_SHADER,"precision mediump float;uniform sampler2D u_normal_sample;uniform sampler2D u_depth_sample;uniform float u_normal_threshold;uniform float u_depth_threshold;uniform float u_thickness;uniform vec2 u_gbuffer_texture_size;varying vec2 v_texcoord;void main() {vec3 normal \x3d texture2D(u_normal_sample, v_texcoord).xyz;float depth \x3d texture2D(u_depth_sample, v_texcoord).r;vec2 texelSize \x3d u_thickness/u_gbuffer_texture_size * .5;vec2 offsets[8];offsets[0] \x3d vec2(-texelSize.x, -texelSize.y);offsets[1] \x3d vec2(-texelSize.x, 0);offsets[2] \x3d vec2(-texelSize.x, texelSize.y);offsets[3] \x3d vec2(0, -texelSize.y);offsets[4] \x3d vec2(0, texelSize.y);offsets[5] \x3d vec2(texelSize.x, -texelSize.y);offsets[6] \x3d vec2(texelSize.x, 0);offsets[7] \x3d vec2(texelSize.x, texelSize.y);float edge \x3d 0.;for (int i \x3d 0; i \x3c 8; i++) {vec3 sampleNorm \x3d texture2D(u_normal_sample, v_texcoord + offsets[i]).xyz;if(normal \x3d\x3d vec3(.0, .0, .0)) {if(sampleNorm !\x3d vec3(.0, .0, .0)) {edge \x3d 1.0;break;}continue;}if (dot(sampleNorm, normal) \x3c u_normal_threshold) {edge \x3d 1.0;break;}float sampleDepth \x3d texture2D(u_depth_sample, v_texcoord + offsets[i]).r;if (abs(sampleDepth - depth) \x3e u_depth_threshold) {edge \x3d 1.0;break;}}edge \x3d 1. - edge;gl_FragColor \x3d vec4(edge, edge, edge, 1.);}")}; +f.setGbufferTextureSize=function(b,d,e){b.uniform2f(this.gbufferTextureSizeUniform,d,e)};f.setNormalThreshold=function(b,d){b.uniform1f(this.normalThresholdUniform,d)};f.setDepthThreshold=function(b,d){b.uniform1f(this.depthThresholdUniform,d)};f.setThickness=function(b,d){b.uniform1f(this.thicknessUniform,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.PhongShader=function(){};let k=f._Shader.prototype;f=f.PhongShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.shadowUniform=b.getUniformLocation(this.gProgram,"u_shadow");this.flatColorUniform=b.getUniformLocation(this.gProgram,"u_flat_color");this.normalMatrixUniform=b.getUniformLocation(this.gProgram,"u_normal_matrix");this.lightModelViewMatrixUniform=b.getUniformLocation(this.gProgram,"u_light_model_view_matrix");this.lightProjectionMatrixUniform= +b.getUniformLocation(this.gProgram,"u_light_projection_matrix");this.lightDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_light_diffuse_color");this.lightSpecularColorUniform=b.getUniformLocation(this.gProgram,"u_light_specular_color");this.lightDirectionUniform=b.getUniformLocation(this.gProgram,"u_light_direction");this.materialAmbientColorUniform=b.getUniformLocation(this.gProgram,"u_material_ambient_color");this.materialDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_material_diffuse_color"); +this.materialSpecularColorUniform=b.getUniformLocation(this.gProgram,"u_material_specular_color");this.materialShininessUniform=b.getUniformLocation(this.gProgram,"u_material_shininess");this.materialAlphaUniform=b.getUniformLocation(this.gProgram,"u_material_alpha");this.fogModeUniform=b.getUniformLocation(this.gProgram,"u_fog_mode");this.fogColorUniform=b.getUniformLocation(this.gProgram,"u_fog_color");this.fogStartUniform=b.getUniformLocation(this.gProgram,"u_fog_start");this.fogEndUniform=b.getUniformLocation(this.gProgram, +"u_fog_end");this.fogDensityUniform=b.getUniformLocation(this.gProgram,"u_fog_density");this.shadowDepthSampleUniform=b.getUniformLocation(this.gProgram,"u_shadow_depth_sample");this.shadowTextureSizeUniform=b.getUniformLocation(this.gProgram,"u_shadow_texture_size");this.shadowIntensityUniform=b.getUniformLocation(this.gProgram,"u_shadow_intensity");this.gammaCorrectionUniform=b.getUniformLocation(this.gProgram,"u_gamma_inverted");this.pointSizeUniform=b.getUniformLocation(this.gProgram,"u_point_size")}; +f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;attribute vec3 a_vertex_normal;uniform vec3 u_light_diffuse_color;uniform vec3 u_material_ambient_color;uniform vec3 u_material_diffuse_color;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;uniform mat3 u_normal_matrix;uniform mat4 u_light_model_view_matrix;uniform mat4 u_light_projection_matrix;uniform bool u_shadow;varying vec3 v_viewpos;varying vec4 v_shadcoord;varying vec3 v_diffuse;varying vec3 v_ambient;varying vec3 v_normal;uniform float u_point_size;void main() {v_normal \x3d length(a_vertex_normal)\x3d\x3d0. ? a_vertex_normal : u_normal_matrix * a_vertex_normal;v_ambient \x3d u_material_ambient_color;v_diffuse \x3d u_material_diffuse_color * u_light_diffuse_color;if(u_shadow) {v_shadcoord \x3d u_light_projection_matrix * u_light_model_view_matrix * vec4(a_vertex_position, 1.);v_shadcoord /\x3d v_shadcoord.w;}vec4 viewPos \x3d u_model_view_matrix * vec4(a_vertex_position, 1.);v_viewpos \x3d viewPos.xyz / viewPos.w;gl_Position \x3d u_projection_matrix * viewPos;gl_Position /\x3d gl_Position.w;gl_PointSize \x3d u_point_size;}")}; +f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform vec3 u_light_specular_color;uniform vec3 u_light_direction;uniform vec3 u_material_specular_color;uniform float u_material_shininess;uniform float u_material_alpha;uniform int u_fog_mode;uniform vec3 u_fog_color;uniform float u_fog_density;uniform float u_fog_start;uniform float u_fog_end;uniform bool u_shadow;uniform float u_shadow_intensity;uniform bool u_flat_color;uniform float u_gamma_inverted;uniform sampler2D u_shadow_depth_sample;uniform vec2 u_shadow_texture_size;varying vec3 v_viewpos;varying vec4 v_shadcoord;varying vec3 v_diffuse;varying vec3 v_ambient;varying vec3 v_normal;\n#ifndef CWC_DEPTH_TEX\nfloat unpack (vec4 colour) {const vec4 bitShifts \x3d vec4(1.,1. / 255.,1. / (255. * 255.),1. / (255. * 255. * 255.));return dot(colour, bitShifts);}\n#endif\nfloat shadowMapDepth(vec4 shadowMapColor) {float zShadowMap;\n#ifdef CWC_DEPTH_TEX\nzShadowMap \x3d shadowMapColor.r;\n#else\nzShadowMap \x3d unpack(shadowMapColor);\n#endif\nreturn zShadowMap;}void main(void) {vec3 color \x3d v_diffuse;if(length(v_normal)!\x3d0.){vec3 normal \x3d normalize(v_normal);vec3 lightDir \x3d normalize(-u_light_direction);float nDotL \x3d dot(normal, lightDir);float shadow \x3d 0.0;if(u_shadow) {vec3 depthCoord \x3d .5 + v_shadcoord.xyz / v_shadcoord.w * .5;if(depthCoord.z \x3c\x3d 1. \x26\x26 depthCoord.z \x3e\x3d 0.) {float bias \x3d max(.05 * (1. - nDotL), .005);vec2 texelSize \x3d 1. / u_shadow_texture_size;for(int x \x3d -1; x \x3c\x3d 1; ++x) {for(int y \x3d -1; y \x3c\x3d 1; ++y) {vec4 shadowMapColor \x3d texture2D(u_shadow_depth_sample, depthCoord.xy + vec2(x, y) * texelSize);float zShadowMap \x3d shadowMapDepth(shadowMapColor);shadow +\x3d zShadowMap + bias \x3c depthCoord.z ? 1. : 0.;}}shadow /\x3d 9.;shadow *\x3d u_shadow_intensity;}}if(!u_flat_color) {vec3 viewDir \x3d normalize(-v_viewpos);vec3 halfDir \x3d normalize(lightDir + viewDir);float nDotHV \x3d max(dot(halfDir, normal), 0.);vec3 specular \x3d u_material_specular_color * u_light_specular_color;color*\x3dmax(nDotL, 0.);color+\x3dspecular * pow(nDotHV, u_material_shininess);}color \x3d (1.-shadow)*color+v_ambient;}gl_FragColor \x3d vec4(pow(color, vec3(u_gamma_inverted)), u_material_alpha);if(u_fog_mode !\x3d 0){float fogCoord \x3d 1.-clamp((u_fog_end - gl_FragCoord.z/gl_FragCoord.w) / (u_fog_end - u_fog_start), 0., 1.);float fogFactor \x3d 1.;if(u_fog_mode \x3d\x3d 1){fogFactor \x3d 1.-fogCoord;}else if(u_fog_mode \x3d\x3d 2) {fogFactor \x3d clamp(exp(-u_fog_density*fogCoord), 0., 1.);}else if(u_fog_mode \x3d\x3d 3) {fogFactor \x3d clamp(exp(-pow(u_fog_density*fogCoord, 2.)), 0., 1.);}gl_FragColor \x3d mix(vec4(u_fog_color, 1.), gl_FragColor, fogFactor);}}"].join(""); +return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.enableAttribsArray=function(b){k.enableAttribsArray.call(this,b);b.enableVertexAttribArray(this.vertexNormalAttribute)};f.disableAttribsArray=function(b){k.disableAttribsArray.call(this,b);b.disableVertexAttribArray(this.vertexNormalAttribute)};f.setMatrixUniforms=function(b,d){if(d===e)this.setModelViewMatrix(b,b.modelViewMatrix),this.setLightModelViewMatrix(b,b.lightViewMatrix);else{let e=n.multiply(b.modelViewMatrix,d,[]);d=n.multiply(b.lightViewMatrix, +d,[]);this.setModelViewMatrix(b,e);this.setLightModelViewMatrix(b,d)}};f.setModelViewMatrix=function(b,d){k.setModelViewMatrix.call(this,b,d);d=q.transpose(n.toInverseMat3(d,[]));b.uniformMatrix3fv(this.normalMatrixUniform,!1,d)};f.setFlatColor=function(b,d){b.uniform1i(this.flatColorUniform,d)};f.setShadow=function(b,d){b.uniform1i(this.shadowUniform,d)};f.setFogMode=function(b,d){b.uniform1i(this.fogModeUniform,d)};f.setFogColor=function(b,d){b.uniform3fv(this.fogColorUniform,d)};f.setFogStart= +function(b,d){b.uniform1f(this.fogStartUniform,d)};f.setFogEnd=function(b,d){b.uniform1f(this.fogEndUniform,d)};f.setFogDensity=function(b,d){b.uniform1f(this.fogDensityUniform,d)};f.setMaterialAmbientColor=function(b,d){b.uniform3fv(this.materialAmbientColorUniform,d)};f.setMaterialDiffuseColor=function(b,d){b.uniform3fv(this.materialDiffuseColorUniform,d)};f.setMaterialSpecularColor=function(b,d){b.uniform3fv(this.materialSpecularColorUniform,d)};f.setMaterialShininess=function(b,d){b.uniform1f(this.materialShininessUniform, 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k=f._Shader.prototype;f=f.PickShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.materialDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_material_diffuse_color")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;void main() {gl_Position \x3d u_projection_matrix * u_model_view_matrix * vec4(a_vertex_position, 1.);gl_Position /\x3d gl_Position.w;}")}; +f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform vec3 u_material_diffuse_color;void main(void) {gl_FragColor \x3d vec4(u_material_diffuse_color, 1.);}"].join("");return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.setMaterialDiffuseColor=function(b,d){b.uniform3fv(this.materialDiffuseColorUniform,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); +(function(f,q,n,r,e){f.PositionShader=function(){};f=f.PositionShader.prototype=new f._Shader;f.loadDefaultVertexShader=function(e){return this.getShaderFromStr(e,e.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;varying vec4 v_position;void main() {vec4 viewPos \x3d u_model_view_matrix * vec4(a_vertex_position, 1.);gl_Position \x3d u_projection_matrix * viewPos;v_position \x3d viewPos / viewPos.w;}")};f.loadDefaultFragmentShader= +function(e){return this.getShaderFromStr(e,e.FRAGMENT_SHADER,"precision mediump float;varying vec4 v_position;void main(void) {gl_FragColor \x3d v_position;}")}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document); 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h=function(a,b,d){this.i1=a;this.i2=b;this.i3=d};q._Surface=function(){};q=q._Surface.prototype=new q._Mesh;q.generate=function(a,b,d,e,f,h,k,n){a=[];b=f[4]-e;for(d=0;dy.length)w.x=q.x,w.y=q.y,w.z=q.z;else{c=1;5>y.length&&(c=.5);for(let a=0,b=y.length;ad[a].atoms.length)e=d[a];d=!1;for(let a=0,f=this.rings.length;ab.x;)b.x++; +for(;1<=b.y;)b.y--;for(;0>b.y;)b.y++;for(;1<=b.z;)b.z--;for(;0>b.z;)b.z++}let f=[];for(let a=0,b=e.length;ac.atoms[a].distance3D(d)){b=!0;break}if(!b){for(let a=0,c=f.length;af[a].distance3D(d)){b=!0;break}b||f.push(d)}}c.atoms=c.atoms.concat(f)}let R=[];for(let a=0;ag&&-4=h.start&&e<=h.end){f?a.helix=!0:a.sheet=!0;e===h.end&&(a.arrow=!0);break}}}q.PDBInterpreter=function(){};b=q.PDBInterpreter.prototype=new q._Interpreter;b.calculateRibbonDistances=!1;b.deduceResidueBonds=!1;b.read=function(a,b){let g=new n.Molecule;g.chains=[];if(!a)return g;var h=a.split("\n");b||(b=1);var m=[];let q=[];let u=[];a=[];let w=[];for(let f=0,l=h.length;fp;p++){var A=new 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+78)),0===y.length&&(y=e(z.substring(12,16))),1c;c++)if(p=e(z.substring(11+5*c,16+5*c)),0!==p.length&&(p=parseInt(p),w[p])){p= +w[p];A=!1;for(let a=0,b=g.bonds.length;ae;e++)f=new n.Residue(-1),f.cp1=d,f.cp2=b[b.length-1].cp2,b.push(f);a.chains.push(b)}};b.calculateDistances=function(a,b){let d=[];for(let b=0,e=a.atoms.length;bD.length&&f.metadata.push(D),h=[B],D.startsWith("##TITLE\x3d"))f.title=D.substring(8).trim();else if(D.startsWith("##XUNITS\x3d"))f.xUnit= +D.substring(9).trim(),this.convertHZ2PPM&&"HZ"===f.xUnit.toUpperCase()&&(f.xUnit="PPM",C=!0);else if(D.startsWith("##YUNITS\x3d"))f.yUnit=D.substring(9).trim();else{if(!D.startsWith("##XYPAIRS\x3d"))if(D.startsWith("##FIRSTX\x3d"))m=parseFloat(D.substring(9).trim());else if(D.startsWith("##LASTX\x3d"))v=parseFloat(D.substring(8).trim());else if(D.startsWith("##FIRSTY\x3d"))q=parseFloat(D.substring(9).trim());else if(D.startsWith("##NPOINTS\x3d"))u=parseFloat(D.substring(10).trim());else if(D.startsWith("##XFACTOR\x3d"))r= 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geoms = [] + for (let i = 0; i < indexes.length - 1; i++) { + const mollines = lines.slice(indexes[i], indexes[i + 1]) + const comment = mollines[1] + const molecule = ChemDoodle.readXYZ(mollines.join("\n")) + geoms.push(new Geometry(molecule, comment)) + } + return geoms + } +} diff --git a/js/GeometryParseMetadataExtension.js b/js/GeometryParseMetadataExtension.js new file mode 100644 index 00000000..218662b3 --- /dev/null +++ b/js/GeometryParseMetadataExtension.js @@ -0,0 +1,20 @@ +if (!Geometry.prototype.parseMetadata) { + Geometry.prototype.parseMetadata = function () { + const Ametadata = this.comment.split(",") + const molecule = Ametadata[0] + const stateRegExp = /^\^(\d+)(.+)$/ + const m = Ametadata[1].match(stateRegExp) + const mul = parseInt(m[1],10) + const sym = m[2] + var meth = null + if (Ametadata.length>2) { + meth = new method(Ametadata[2],Ametadata[3]) + } + return { + molecule:molecule, + multiplicity:mul, + symmetry:sym, + method:meth + } + } +} \ No newline at end of file diff --git a/js/MathJaxPolyfill.js b/js/MathJaxPolyfill.js new file mode 100644 index 00000000..66f83b30 --- /dev/null +++ b/js/MathJaxPolyfill.js @@ -0,0 +1,10 @@ +function MathJaxPolyfillInit(){ + if (!MathJax.typesetPromise) { + var typesetPromise = function() { + return new Promise(function (resolve, reject) { + MathJax.Hub.Queue(["Typeset",MathJax.Hub],[resolve]); + }) + } + MathJax.typesetPromise=typesetPromise + } +} \ No newline at end of file diff --git a/js/MathJaxUtils.js b/js/MathJaxUtils.js new file mode 100644 index 00000000..110f2a13 --- /dev/null +++ b/js/MathJaxUtils.js @@ -0,0 +1,11 @@ +class MathJaxUtils { + static get start(){ + return '\\(' + } + static get end(){ + return '\\)' + } + static getMathJaxString(string){ + return MathJaxUtils.start+string+MathJaxUtils.end + } +} \ No newline at end of file diff --git a/js/PubliData.js b/js/PubliData.js new file mode 100644 index 00000000..f5f8b285 --- /dev/null +++ b/js/PubliData.js @@ -0,0 +1,44 @@ +class PubliData{ + static async loadAsync(DOI){ + const path = PubliData.GetPathForDOI(DOI) + var me = JSON.parse(await getTextFromFileUrlAsync(`${path}/metadata.json`)) + Reflect.setPrototypeOf(me,PubliData.prototype) + return me + } + static async loadManyAsync(DOIs){ + var data = [] + for (const DOI of DOIs) { + if (DOI!=null) { + data.push(await PubliData.loadAsync(DOI)) + } + } + return data + } + get Path(){ + return PubliData.GetPathForDOI(this.DOI) + } + get PictureURL(){ + return PubliData.GetPictureURLForDOI(this.DOI) + } + get AbstractURL(){ + return PubliData.GetAbstractURLForDOI(this.DOI) + } + async getAbstractTextAsync(){ + return await PubliData.getAbstractTexForDOIAsync(this.DOI) + } + + static GetPathForDOI(DOI){ + return `/data/publis/${DOI.replaceAll(".","/")}` + } + static GetAbstractURLForDOI(DOI){ + return `${PubliData.GetPathForDOI(DOI)}/abstract.html` + } + + static GetPictureURLForDOI(DOI){ + return `${PubliData.GetPathForDOI(DOI)}/picture.jpeg` + } + + static async 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          ").addClass("publi") + art.className = "publi" + $("", { + href: publi.URL, + target: "_blank" + }).html($("

          ").text(publi.title[0])).appendTo(art) + const authors = publi.author + const ulauthors = $("
            ").addClass("authors-list").appendTo(art) + for (const author of authors) { + const liauth = $("
          • ").addClass("author-item") + const spanAuth = $("").text(String.raw`${author.given} ${author.family}`).appendTo(liauth) + var notifycontent = $("
            ").addClass("author-info") + $("

            ").text(String.raw`${author.given} ${author.family}`).appendTo(notifycontent) + ulaff = $("
              ").addClass("affiliation-list").appendTo(notifycontent) + for (const a of author.affiliation) { + $("
            • ").text(a.name).appendTo(ulaff) + } + if (author["authenticated-orcid"]) { + const html = String.raw`
              ORCID logo ${author.ORCID}
              ` + notifycontent.append(html) + } + if (toolTips) { + tippy(spanAuth[0], { + content: notifycontent[0], + theme: 'light', + interactive: true, + }); + } + + ulauthors.append(liauth) + } + journaldiv = $("
              ").appendTo(art) + if ("container-title-short" in publi && publi["container-title-short"].length>0) { + var title_short = $("").text(publi["container-title-short"][0]) + journaldiv.append(title_short) + if (toolTips) { + tippy(title_short[0], { + content: publi["container-title"][0], + theme: 'light', + }); + } + } + else { + $("").text(publi["container-title"][0]).appendTo(journaldiv) + } + var date = pubUtils.getIssuedDate(publi) + journaldiv.append(" ") + $("").text(date.getFullYear().toString()).appendTo(journaldiv) + journaldiv.append(" ") + $("").text(publi.volume).appendTo(journaldiv) + if (publi.issue) { + $("").addClass("issue").text(publi.issue).appendTo(journaldiv) + journaldiv.append(", ") + $("").text(publi.page).appendTo(journaldiv) + } + $("", { + href: publi.URL, + target: "_blank" + }).text(String.raw`DOI: ${publi.DOI}`).appendTo(art) + $("

              ").append("Published on ").append($("

              ",{id: "abstract",}).addClass("well").addClass("abstract") + var abfig =$("
              ").addClass("picture") + abfig.appendTo(ab) + $("",{src:publi.PictureURL}).appendTo(abfig) + var htmltxt = await publi.getAbstractTextAsync() + abtxt=$("

              ").html(htmltxt) + abtxt.appendTo(ab) + art.append(ab) + } + return art +} \ No newline at end of file diff --git a/js/data.js b/js/data.js new file mode 100644 index 00000000..19a87c6c --- /dev/null +++ b/js/data.js @@ -0,0 +1,435 @@ +class excitationTypes { + static get Valence() { return new excitationType(1, new description("Valence")) } + static get Rydberg() { return new excitationType(1 << 1, new description("Rydberg")) } + static get PiPis() { return new excitationType(1 << 2, new description(String.raw`\pi \rightarrow \pi^\star`, true)) } + static get nPis() { return new excitationType(1 << 3, new description(String.raw`n \rightarrow \pi^\star`, true)) } + static get Single() { return new excitationType(1 << 4, new description("Single")) } + static get Double() { return new excitationType(1 << 5, new description("Double")) } + static get SingletSinglet() { return new excitationType(1 << 6, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`, true)) } + static get SingletTriplet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`, true)) } + static get DoubletDoublet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Doublet} \rightarrow \mathrm{Doublet}`, true)) } + // Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648 + static get Others() { return new excitationType(1 << 31, new description("Others")) } + static get All() { return EnumUltils.getAll(this, excitationType) } + static GetFlags(value) { return EnumUltils.GetFlags(value, this, excitationType) } +} + +class EnumUltils { + static getAll(enumClass, valueType) { + var lst = [] + for (const prop of Object.getOwnPropertyNames(enumClass)) { + if (prop != "All") { + const value = enumClass[prop] + if (trueTypeOf(value) == valueType.name) { + lst.push([prop, value]) + } + } + } + return lst + } + static GetFlags(value, enumClass, valueType) { + return this.getAll(enumClass, valueType).filter(x => value & x[1]) + } +} + +class description { + constructor(string, isLaTeX = false) { + this.string = string + this.isLaTeX = isLaTeX + } +} +class DescribedValueBase { + constructor(value, description) { + this.Value = value; + this.description = description + } + valueOf() { + return this.Value; + } +} + +class excitationType extends DescribedValueBase { +} +class VertExcitationKind extends DescribedValueBase { + +} +class code { + constructor(name, version) { + this.name = name; + this.version = version; + }; + toString() { + var str = this.name; + if (this.version) { + str = str + ' (' + this.version + ')'; + } + return str; + } + static fromString(str) { + var vals = str.split(",") + if (vals.length >= 2) { + return new code(vals[0], vals[1]); + } else { + return new code(vals[0], null); + } + } +} +class method { + constructor(name, basis = null) { + this.name = name; + this.basis = basis; + } + static fromString(str) { + var vals = str.split(",") + if (vals.length == 2) { + return new method(vals[0], vals[1]); + } + else { + return new method(vals[0], null) + } + } + toString(separator = "/") { + var str = this.name; + if (this.basis) { + str = str + separator + this.basis; + } + return str; + } + get isTBE() { + return /^TBE/.test(this.name) + } +} + +class state { + constructor(number, multiplicity, symmetry) { + this.number = number; + this.multiplicity = multiplicity; + this.symmetry = symmetry; + }; + toString() { + var str = this.number + ' ^' + this.multiplicity + this.symmetry; + return str; + }; + toLaTeX() { + var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symmetry}}`; + return tex; + }; +} +class exSet{ + constructor(name,index) + { + this.name = name + this.index = index + } + + static fromString(str) { + var vals = str.split(",") + var myset + if (vals.length >= 2) { + return new exSet(vals[0], parseInt(vals[1],10)); + } else { + return new exSet(vals[0], 0); + } + } + async getDOIAsync() + { + let db = await indexDB.loadAsync() + if (db.sets.has(this.name)) { + return db.sets.get(this.name)[this.index] + } + } + toString() + { + return `${this.name},${this.index}` + } + isSameSet(set) + { + return this.name == set.name + } + async isSameArticleAsync(set) + { + if (this.name===set.name && this.index===set.index) { + return true + } + else + { + return await this.getDOIAsync() === await set.getDOIAsync() + } + } +} +class excitationBase { + constructor(initial, final, type = '', T1 = null) { + this.initial = initial; + this.final = final + this.type = new excitationType(0, new description(type, true)) + if (type) { + const tys = type.split(";") + const arrow = String.raw`\rightarrow` + for (const ty of tys) { + if (ty.includes(arrow)) { + const [initialt, finalt] = ty.split(arrow, 2) + const initialts = initialt.split(",").map(x => x.trim()) + const finalts = finalt.split(",").map(x => x.trim()) + if (initialts.length == 2 && finalts.length == 2) { + this.type.Value = this.type | excitationTypes.Double + } + else if (initialts.length == 1 && finalts.length == 1) { + this.type.Value = this.type | excitationTypes.Single + } + if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) { + this.type.Value = this.type | excitationTypes.nPis + } else if (initialts.includes(String.raw`\pi`) && finalts.includes(String.raw`\pi^\star`)) { + this.type.Value = this.type | excitationTypes.PiPis + } + } else if (ty.includes(String.raw`\mathrm{R}`)) { + this.type.Value = this.type | excitationTypes.Rydberg + } else if (ty.includes(String.raw`\mathrm{V}`)) { + this.type.Value = this.type | excitationTypes.Valence + } else if (ty.toLowerCase()===excitationTypes.Double.description.string.toLowerCase()){ + this.type.Value = this.type | excitationTypes.Double + } + } + } + var m = new Map([ + [JSON.stringify([1, 1]), excitationTypes.SingletSinglet], + [JSON.stringify([2, 2]), excitationTypes.DoubletDoublet], + [JSON.stringify([1, 3]), excitationTypes.SingletTriplet], + ]) + const marray = JSON.stringify([initial.multiplicity, final.multiplicity]) + if (m.has(marray)) { + this.type.Value = this.type.Value | m.get(marray) + } + if (this.type.Value == 0) { + this.type.Value = excitationTypes.Others.Value; + } + else if (!(this.type & (excitationTypes.Single.Value | excitationTypes.Double.Value))){ + this.type.Value = excitationTypes.Single + } + this.T1 = T1 + } +} +class excitationValue extends excitationBase { + constructor(initial, final, type, value, oscilatorForces = null, T1 = null, isUnsafe = false) { + super(initial, final, type, T1) + this.value = value + this.oscilatorForces = oscilatorForces + this.isUnsafe = isUnsafe + } +} + +class dataFileBase { + constructor() { + this.molecule = '' + this.comment = "" + this.code = null + this.method = null + this.excitations = [] + this.set = null + this.sourceFile = null + } + static _GetMetaRexEx() { + //metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas) + return /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/; + } + async getGeometryAsync(state = null) { + // var text = await getTextFromFileUrlAsync(`/data/structures/${this.set.name.replace("#", "")}/${this.molecule.toLowerCase()}.xyz`) + var text = getTextFromFileUrl(`/data/structures/${this.set.name.replace("#", "")}/${this.molecule.toLowerCase()}.xyz`) + var lines = text.split("\n") + var indexes = lines.findAllIndexes((line) => { + return line.match(/^\d+$/) + }) + indexes.push(lines.length) + var molsstr = [] + for (let i = 0; i < indexes.length - 1; i++) { + molsstr.push(lines.slice(indexes[i], indexes[i + 1]).join('\n')) + } + molsstr.filter((molstr) => { + var params = molstr.split("\n")[1].split(",") + return (state === null || params[0] === `^${state.multiplicity}${state.symmetry}`) && params[1] == `${this.method.name},${this.method.basis}` + }) + return molsstr.map((molstr) => { + var params = molstr.split("\n")[1].split(",") + var regex=/^\^(\d+)(.+)$/ + var m=params[1].match(regex) + return { + name: this.molecule, + multiplicity:m[1], + symmetry:m[2], + method:this.geometry, + geometry:ChemDoodle.readXYZ(molstr) + } + }) + } + CopyExcitationsTypeFrom(data) { + var exc_strings = data.excitations.map( e => [e, JSON.stringify(e.initial), JSON.stringify(e.final) ] ) + for (const ex of this.excitations) { + const exi = JSON.stringify(ex.initial) + const exf = JSON.stringify(ex.final) + const ex2 = exc_strings.find((e) => { + return (e[1]=== exi) && (e[2]=== exf) + }) + if (ex2 !== undefined) { + if (DebugMode.Enabled) { + const restflag=ex.type.Value & ex2[0].type.Value + const result=restflag==ex.type.Value + console.assert(result, "Excitation type error", data.molecule, ex, ex2[0], this.sourceFile) + } + ex.type = ex2[0].type + } + } + } + static async loadAsync(file, kind = undefined) { + switch (trueTypeOf(file)) { + case String.name: + file = getFullDataPath(file) + // const maxAge= (DebugMode.Enabled,0,600) + // var str = await getTextFromFileUrlAsync(file,{"Cache-Control":`max-age=${maxAge}`}) + var str = getTextFromFileUrl(file) + break; + case File.name: + var str = await getTextFromUploadedFileAsync(file) + break + } + var dat = this.loadString(str, kind); + dat.sourceFile = new websiteFile(file) + return dat + } + static load(file, kind = undefined) { + switch (trueTypeOf(file)) { + case String.name: + file = getFullDataPath(file) + var str = getTextFromFileUrl(file) + break; + case File.name: + var str = (async () => await getTextFromUploadedFileAsync(file))().then(x=>x) + break + } + var dat = this.loadString(str, kind); + dat.sourceFile = new websiteFile(file) + return dat + } + _OnReadMetaPair(key, value) { + switch (key) { + case "molecule": + this.molecule = value + break; + case "comment": + this.comment = value + break; + case "code": + this.code = code.fromString(value) + break; + case "method": + this.method = method.fromString(value) + break; + case "set": + this.set = exSet.fromString(value) + break; + } + } + _OnReadRow(line) { + var vals = line.match(/\([^\)]+\)|\S+/g) + var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]); + var end = new state(parseInt(vals[3], 10), parseInt(vals[4], 10), vals[5]); + var type = ((vals.length >= 7) ? vals[6] : null) + if (type === "_") { + type = null + } + if (type) { + const m = type.match(/^\(([^\)]*)\)$/) + if (m) { + type = m[1] + } + } + var val = ((vals.length >= 8) ? new stringNumber(vals[7]) : NaN) + var T1 = ((vals.length >= 9) ? new stringNumber(vals[8]) : NaN) + var oscilatorForces = ((vals.length >= 10) ? new stringNumber(vals[9]) : NaN) + var isUnsafe = ((vals.length >= 11) ? vals[10] === true.toString() : false) + var ex = new excitationValue(start, end, type, val, oscilatorForces, T1, isUnsafe); + if (this.VertExcitationKind) { + ex.VertExcitationKind = this.VertExcitationKind + } + return ex; + }; + _OnReadMeta(line) { + // get key value + var match = line.match(dataFileBase._GetMetaRexEx()) + // normalize key to lower + var key = match[1].toLowerCase() + //if data has value + if (match.length == 3 && match[2]) { + var val = match[2] + this._OnReadMetaPair(key, val) + } + } + static loadString(text, kind = null) { + // for each line with metadata + var ismetaArea = true; + var dat = new VertDataFile() + for (var line of text.split("\n")) { + //if it's not empty line + line = line.trim(); + if (line) { + //if # may be metadata or comment + if (line.charAt(0) == "#") { + //if it's metadata + if (ismetaArea && dataFileBase._GetMetaRexEx().test(line)) { + dat._OnReadMeta(line); + } + } else { //else its row + ismetaArea = false; + dat.excitations.push(dat._OnReadRow(line, kind)); + } + } + } + if (DebugMode.Enabled) { + var stfy = dat.excitations.map(e => JSON.stringify([e.initial, e.final])) + var double = [] + stfy.forEach(function (element, i) { + // Find if there is a duplicate or not + if (stfy.indexOf(element, i + 1) >= 0) { + // Find if the element is already in the result array or not + if (double.indexOf(element) === -1) { + double.push(dat.excitations[i]) + } + } + }); + console.assert(double.length === 0, "Double found", double, dat.molecule, dat.method.toString()) + if (dat.set!== null && dat.set !== "10.1021/acs.jctc.8b01205") { + for (const ex of dat.excitations) { + console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1 > 50 | ex.isUnsafe == true, "should be unsafe", dat, ex) + } + for (const ex of dat.excitations) { + console.assert(JSON.stringify(ex.initial)!==JSON.stringify(ex.final),"Final must be different to initial", dat, ex) + } + } + } + return dat + } +} +class VertExcitationKinds { + static get Absorbtion() { return new VertExcitationKind(1, new description("Absorption")) } + static get Fluorescence() { return new VertExcitationKind(1 << 1, new description("Fluorescence")) } + static get All() { return EnumUltils.getAll(this, VertExcitationKind) } + static GetFlags(value) { return EnumUltils.GetFlags(value, this, VertExcitationKind) } +} +class VertDataFile extends dataFileBase { + constructor(VertExcitationKind) { + super() + this.VertExcitationKind = VertExcitationKind + this.geometry = null + } + _OnReadMetaPair(key, value) { + if (key == "geom") { + this.geometry = method.fromString(value) + } + else { + super._OnReadMetaPair(key, value) + } + } + _OnReadRow(line, kind) { + var ex = super._OnReadRow(line) + ex.VertExcitationKind = kind + return ex + } +} diff --git a/js/getFullDataPath.js b/js/getFullDataPath.js new file mode 100644 index 00000000..ecb45a4e --- /dev/null +++ b/js/getFullDataPath.js @@ -0,0 +1,3 @@ +function getFullDataPath(path) { + return '/data/' + path; 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highly-accurate excitation energies + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

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