PTEROSOR/QUESTDB_website
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Merge branch 'master' into QUEST4

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This commit is contained in:
Mickaël Véril 2020-05-22 15:29:57 +02:00
commit 5eb77d162d
654 changed files with 2803 additions and 2826 deletions
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16
config.toml
View File

@ -1,7 +1,7 @@
baseURL = "localhost:8080"
languageCode = "en-us"
DateForm = "12-30-2006"
title = "QuExDB"
title = "QUEST"
DefaultContentLanguage = "en"
theme = "beautifulhugo"
[markup]
@ -74,27 +74,33 @@ theme = "beautifulhugo"
url = "https://www.basissetexchange.org"
weight = 3
[[menu.main]]
parent="external"
name = "Computational Chemistry Comparison and Benchmark Database"
url = "https://cccbdb.nist.gov"
weight = 4
[[menu.main]]
parent="external"
name = "Quantum Package"
url = "https://quantumpackage.github.io/qp2"
weight = 4
weight = 5
[[menu.main]]
parent="external"
name = "Dalton"
url = "https://daltonprogram.org"
weight = 5
weight = 6
[[menu.main]]
parent="external"
name = "MRCC"
url = "https://gaussian.com"
weight = 6
weight = 7
[[menu.main]]
parent="external"
name = "Gaussian"
url = "https://gaussian.com"
weight = 7
weight = 8

195
content/multipledataset.html
View File

@ -34,7 +34,7 @@ draft: false
}
window.onload = async () => {
window.browser = bowser.getParser(window.navigator.userAgent);
$("input[type='checkbox']:checked").trigger("change")
$("input[type='checkbox']").trigger("change")
$("input[type='number'].range").trigger("change")
adjustSticky();
$(window).resize(adjustSticky)
@ -136,7 +136,7 @@ draft: false
async function reloadCustomFiles() {
window.dats = window.defaultDats;
const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
for (const el of $('#form_dat > fieldset > div > input[type="file"')) {
for (const el of $('#form_dat > fieldset > fieldset > div > input[type="file"')) {
if (kinds.has(el.name)) {
for (const f of el.files) {
const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
@ -155,7 +155,7 @@ draft: false
}
function getAllSelect() {
return $('#form_dat > fieldset > div > select')
return $('#form_dat > fieldset > fieldset > div > select')
}
function getAllSelectAfter(Name, include = false) {
@ -184,9 +184,6 @@ draft: false
if (fillArray.includes(afters.prop("name"))) {
selectSelectAll(afters.first())
}
var submit = $(e.target.form).find(':submit')
submit.prop("disabled", !isLast)
}
async function reloadSelect(name) {
clearSelect(name)
@ -253,14 +250,13 @@ draft: false
}
async function reloadStat() {
processingIndicator.isActive = true
const combbasis = $("#cb_combbasis").is(":checked")
const refstr = $("#sel_ref option:selected").val()
var stb = $("#stat_table > tbody")
$("#graph_div").empty()
$(stb).empty()
var refstr = $("#sel_ref option:selected").val()
var sdatdic = new Map()
for (const d of window.filtData) {
const key = JSON.stringify([d.method, d.DOI.string])
const key = JSON.stringify(d.method)
if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
}
@ -286,75 +282,25 @@ draft: false
}
}
}
if (combbasis) {
var sdatdic2 = new Map()
for (const [strkey, sdat] of sdatdic) {
if (refstr === strkey) {
sdatdic2.set(strkey, sdatdic.get(strkey))
}
else {
const key = JSON.parse(strkey)
const newkey = JSON.stringify([key[0].name, key[1]])
const newkeybasis = JSON.stringify(key[0].basis)
if (!sdatdic2.has(newkey)) {
sdatdic2.set(newkey, new Map())
}
if (!sdatdic2.get(newkey).has(newkeybasis)) {
sdatdic2.get(newkey).set(newkeybasis, new Map())
}
for (const [strkey2, exval] of sdat) {
sdatdic2.get(newkey).get(newkeybasis).set(strkey2, exval)
}
}
}
sdatdic = sdatdic2
}
var sdic = new Map()
for (const [key, sdat] of sdatdic) {
if (key !== refstr) {
for (const [key2, exval] of sdat) {
if (!(sdic.has(key))) {
sdic.set(key, [])
}
if (combbasis) {
for (const [key2, dic] of sdat) {
for (const [key3, exval] of dic) {
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key3) : NaN))
}
}
} else {
for (const [key2, exval] of sdat) {
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
}
}
}
}
sdic.delete(refstr)
var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("<tr/>")
key = JSON.parse(keystr)
if (!combbasis) {
Reflect.setPrototypeOf(key[0], method.prototype)
}
//Reflect.setPrototypeOf(key[1], DOI.prototype)
Reflect.setPrototypeOf(key, method.prototype)
th = $("<th/>", { scope: "column" })
const [meth, doi] = key
const meth = key
th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
var thdoi = th.clone()
var publi = doiCache.get(doi, true)
const publis = await getPublis()
const sets = publis.sets
if (sets.has(doi)) {
var str = sets.get(doi)
$(thdoi).append(str + " ")
}
$("<a/>", {
href: new DOI(doi).url,
target: "_blank"
}).html(publi.format('citation', {
format: 'html',
lang: 'en-US'
})).appendTo(thdoi)
$(row).append(thdoi)
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(v))
th.clone().text(noNanVals.length).appendTo(row)
@ -365,7 +311,7 @@ draft: false
var box = {
x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
name: key.toString() + " MAD : " + ss.mean(avals).toPrecision(4),
type: 'box',
boxmean: 'sd'
};
@ -413,7 +359,7 @@ draft: false
doiCache.clear()
processingIndicator.isActive = true
window.filtData = window.dats
$('#form_dat > fieldset > div > select').each(function () {
getAllSelect().each(function () {
const prop = $(this).attr("name")
const values = $(this).val()
window.filtData = window.filtData.filter((d) => {
@ -455,6 +401,19 @@ draft: false
}
}
}
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
op = $("<option/>", {
value: JSON.stringify(el)
}).text(el[0])
if (el[0].name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
var data = $("#data")
$(data).empty();
if (window.filtData.length > 0) {
@ -575,13 +534,12 @@ draft: false
await reloadRef()
}
async function reloadRef() {
const combbasis = $("#cb_combbasis").is(':checked')
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
for (const el of uniq(window.filtData.map(d => d.method))) {
op = $("<option/>", {
value: JSON.stringify(el)
}).text(el[0])
if (el[0].name.includes("TBE")) {
}).text(el)
if (el.name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
@ -606,79 +564,61 @@ draft: false
</p>
</noscript>
<p>
In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
For this follow this steps
<ol>
<li>Add custom files</li>
<ul>
<li>Absorption</li>
<li>Fluorescence</li>
</ul>
<li>Choose each parameter (of course you can select multiples values for each) you can use the the <buttongit
disabled>Select all</button> button to select all items <span hidden
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span></li>
<ul id="SelectList"></ul>
<li>Choose filters:</li>
<ul>
<li>Choose what kind of vertical excitations you want</li>
<ul id="exVertKindList"></ul>
<li>Choose other excitation parameters you want</li>
<ul id="exTypeList"></ul>
<li>Choose if you want to include unsafe values in statistics</li>
<li>Chse the range of \(\mathrm{\%T_1}\) range using the two number box</li>
</ul>
<li>Choose parameters for the statistics</li>
<ul>
<li>Choose if you want to combine basis sets in the statistics</li>
<li>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
title="Theoretical best estimate">TBE</abbr> if present- is already selected)</li>
</ul>
<li>Now you can see the list of selected data and some statistics about these data</li>
</ol>
On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked with a red asterisk (<span style="color: red;">*</span>) are mandatory).
</p>
<form id="form_dat" action="javascript:submitdat()" method="post">
<fieldset class="main">
<fieldset>
<legend>Import custom files</legend>
<p>
Import custom files to compare it's data to the reference datasets.
</p>
<div>
<label for="absFiles_input">Add custom absorption data files</label>
<label for="absFiles_input">Import custom absorption data files</label>
<input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
</div>
<div>
<label for="fluoFiles_input">Add custom fluorescence data files</label>
<label for="fluoFiles_input">import custom fluorescence data files</label>
<input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
</div>
</fieldset>
<fieldset class="table">
<legend>Data selection</legend>
<p>Choose each parameter (of course you can select multiple values for each) you can use the <button
disabled>Select all</button> button to select all items <span hidden
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span>
</p>
<div style="display: inline-block;">
<label for="DOI_select">Sets</label>
<label for="DOI_select" class="required">Sets</label>
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="DOI_select" name="DOI" onchange="reloadNextSelect(event)"></select>
<select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
</div>
<div style="display:inline-block">
<label for="mol_select">Molecules</label>
<label for="mol_select" class="required">Molecules</label>
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="mol_select" name="molecule" onchange="reloadNextSelect(event)"></select>
<select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
</div>
<br />
<div style="display: inline-block;">
<label for="method_select">Methods</label>
<label for="method_select" class="required">Methods</label>
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="method_select" name="method" onchange="reloadNextSelect(event)"></select>
<select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
</div>
<div style="display: inline-block;">
<label for="basis_select">Basis sets</label>
<label for="basis_select" class="required">Basis sets</label>
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="basis_select" name="basis" onchange="reloadNextSelect(event)"></select>
<select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
</div>
</fieldset>
<fieldset>
<legend>Vertical excitation kind</legend>
<legend class="required"
>Vertical excitation kind</legend>
<p>Choose what kind of vertical excitations you want</p>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" checked onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
<input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
<label for="cb_fileType_All"> All</label>
</li>
<ul class="nestedCbList" id="cb_exVertKindList">
@ -689,18 +629,21 @@ draft: false
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
<label for="fluo">Fluorescence</label>
</ul>
</li>
</ul>
</ul>
</fieldset>
<fieldset id="excitationFilter">
<legend>Filters</legend>
<legend class="required">Filters</legend>
<p>Choose other excitation parameters you want</p>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
<input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
<label for="cb_exType_All"> All</label>
</li>
<ul id="cb_exTypeList" class="nestedCbList">
</ul>
<p>Choose if you want to include unsafe values in statistics</p>
<li id="li_cb_unsafe">
<input type="checkbox" id="cb_unsafe" name="unsafe">
<label for="cb_unsafe">Unsafe</label>
@ -708,32 +651,34 @@ draft: false
</fieldset>
<fieldset>
<legend>\(\mathrm{\%T_1}\)</legend>
<p>Chose the range of \(\mathrm{\%T_1}\) range using the two number box</p>
<input class="range min" airia-label="Minimum value" type="number" id="T1min"
onchange="numberRangeChange(event)" min="0" value="0">
<span>\(\leq \mathrm{\%T_1} \leq\)</span>
<input class="range max" airia-label="Maximum value" type="number" id="T1max"
onchange="numberRangeChange(event)" max="100" value="100">
</fieldset>
<input type="submit" disabled=true value="Load"></input>
</fieldset>
<input type="submit" value="Load"></input>
</form>
<form id="form_ref">
<legend>Statistics</legend>
<div>
<input type="checkbox" id="cb_combbasis" onchange="reloadRef()">
<label for="cb_combbasis">Combine basis sets</label>
</div>
<div>
<fieldset class="main">
<fieldset>
<legend>statistics</legend>
<p>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
title="Theoretical best estimate">TBE</abbr> if present- is already selected)</p>
<label for="sel_ref">Reference</label>
<select id="sel_ref" onchange="reloadStat()"></select>
</div>
</fieldset>
</fieldset>
</form>
<p>Now you can see the list of selected data and some statistics about these data</p>
<section id="data">
</section>
<section>
<table id="stat_table" class="datatable">
<thead class="sticky">
<th scope="col">Method</th>
<th scope="col">Set</th>
<th scope="col">Count</th>
<th scope="col">Min</th>
<th scope="col">Max</th>

15
static/css/form.css
View File

@ -1,6 +1,9 @@
form fieldset.table {
display: table;
}
form {
margin-bottom: 15px;
}
ul.nestedCbList {
list-style-type: none;
padding-left: 1em;
@ -8,10 +11,22 @@ ul.nestedCbList {
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;
}

4
static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
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

4
static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
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

4
static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
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

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
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

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
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

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
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) 3.95 _ _ false

4
static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
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

4
static/data/abs/acetaldehyde_CC3_6-31+G(d).dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false
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

4
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
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

4
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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

2
static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false

2
static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false

4
static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false
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

4
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
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

4
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false
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

4
static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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

4
static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
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

4
static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
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

4
static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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

4
static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
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

4
static/data/abs/acetaldehyde_TBE_CBS.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
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

4
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false
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

4
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
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

4
static/data/abs/acetaldehyde_exp.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
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

10
static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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

10
static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false
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

10
static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false
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

10
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false
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

10
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
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

10
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
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) 5.50 _ _ 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

10
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
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

10
static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false
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

10
static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
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

10
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false
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

10
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
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

10
static/data/abs/acetylene_CC3_6-31+G(d).dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
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

10
static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false
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

10
static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
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

4
static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
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

4
static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
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

8
static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
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

10
static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false
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

10
static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
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

10
static/data/abs/acetylene_CCSDT_6-31+G(d).dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
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

10
static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false
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

10
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
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

10
static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false
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

10
static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false
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

10
static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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

10
static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false
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

10
static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false
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

10
static/data/abs/acetylene_TBE_CBS.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false
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

10
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false
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

10
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false
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

10
static/data/abs/acetylene_exp.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false
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

16
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
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

16
static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false
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

16
static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
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

16
static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false
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

16
static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false
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

16
static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false
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) 6.75 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ 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) 6.61 _ _ false

16
static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false
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

16
static/data/abs/acrolein_CC3_6-31+G(d).dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
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

16
static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false
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

16
static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false
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

8
static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false
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

8
static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false
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

16
static/data/abs/acrolein_CCSDT_6-31+G(d).dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false
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

14
static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false
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

4
static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false
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

16
static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
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) 7.09 _ _ false

14
static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
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

8
static/data/abs/acrolein_FCI_6-31+G(d).dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false
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

16
static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false
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

12
static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false
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 2 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

16
static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true
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

16
static/data/abs/acrolein_TBE_CBS.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true
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

6
static/data/abs/acrolein_exp.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false
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

18
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false
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

18
static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
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

18
static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false
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

18
static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false
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

18
static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false
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

18
static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false
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) 6.33 _ _ 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) 6.64 _ _ 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) 7.68 _ _ 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) 6.28 _ _ false

2
static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false

18
static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false
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

18
static/data/abs/butadiene_CC3_6-31+G(d).dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false
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

18
static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false
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

18
static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false
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

12
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
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

10
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false
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

12
static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
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

18
static/data/abs/butadiene_CCSDT_6-31+G(d).dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false
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

18
static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false
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

10
static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false
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

18
static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
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

18
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
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

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