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@ -32,7 +32,7 @@
<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
<guid>https://lcpq.github.io/QUESTDB_website/subsets/</guid>
<description>The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.</description>
<description>The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.</description>
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@ -8,7 +8,7 @@
<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0">
<title>Subsets - QUEST: a database of highly-accurate excitation energies</title>
<meta name="description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.">
<meta name="description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
<meta name="author" content="M. Véril"/><script type="application/ld+json">
{
"@context": "http://schema.org",
@ -57,9 +57,9 @@
"name" : "M. Véril"
},
"headline": "Subsets",
"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \\(n \\rightarrow \\pi^\\star\\) , \\(\\pi \\rightarrow \\pi^\\star\\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3\/aug-cc-pVTZ level of theory, except for a very few cases.",
"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \\(n \\rightarrow \\pi^\\star\\) , \\(\\pi \\rightarrow \\pi^\\star\\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.",
"inLanguage" : "en",
"wordCount": 819 ,
"wordCount": 890 ,
"datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -79,14 +79,14 @@
</script>
<meta property="og:title" content="Subsets" />
<meta property="og:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.">
<meta property="og:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
<meta property="og:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
<meta property="og:url" content="https://lcpq.github.io/QUESTDB_website/subsets/" />
<meta property="og:type" content="website" />
<meta property="og:site_name" content="QUEST: a database of highly-accurate excitation energies" />
<meta name="twitter:title" content="Subsets" />
<meta name="twitter:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi …">
<meta name="twitter:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi …">
<meta name="twitter:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
@ -273,7 +273,7 @@ MathJax.Hub.Config({
<div class="row">
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
<article role="main" class="blog-post">
<p>The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, <span class="jsonly">
<p>The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, <span class="jsonly">
\(n \rightarrow \pi^\star\)
@ -292,6 +292,7 @@ MathJax.Hub.Config({
<img style="display:inline;vertical-align:middle;" src="https://latex.codecogs.com/gif.latex?\inline&space;%5cpi%20%5crightarrow%20%5cpi%5e%5cstar" title="\pi \rightarrow \pi^\star" />
</noscript>, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene.
This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.
The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
The QUEST dataset of vertical excitations is composed by 5 subsets:</p>
@ -657,9 +658,9 @@ An &ldquo;exotic&rdquo; subset of 30 excited states for closed-shell molecules c
This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set.
We further performed high-order CC calculations to ascertain these estimates.</p>
<h3 id="quest5referencesquest235"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%235">QUEST#5</a></h3>
<p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present website.
This new set gathers small molecules as well as larger molecules (aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, hexatriene, maleimide, naphthalene, nitroxyl, streptocyanine-C3, streptocyanine-C5, and thioacrolein).
QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet and triplet transitions for the five- and six-membered rings considered in QUEST#3.</p>
<p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules: aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, and thioacrolein. For these new transitions, we generated quality vertical energies, the vast majority being obtained at the CCSDT level, and we consider that, out of these 80 new transitions, 55 of them can be labeled
as &ldquo;safe&rdquo;, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set.
are made with literature data.</p>