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4
404.html
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@ -40,7 +40,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
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<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -215,7 +215,7 @@ MathJax.Hub.Config({
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

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categories/index.html
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@ -41,7 +41,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -288,7 +288,7 @@ MathJax.Hub.Config({
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

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data/database.json
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8
data/index.yaml
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@ -2,18 +2,18 @@ sets:
QUEST#1:
- 10.1021/acs.jctc.8b00406
- 10.1021/acs.jpclett.9b03652
- null
- 10.1002/wcms.1517
QUEST#2:
- 10.1021/acs.jctc.8b01205
QUEST#3:
- 10.1021/acs.jctc.9b01216
- 10.1021/acs.jpclett.9b03652
- null
- 10.1002/wcms.1517
QUEST#4:
- 10.1021/acs.jctc.0c00227
- null
- 10.1002/wcms.1517
QUEST#5:
- null
- 10.1002/wcms.1517
others:
reviews:
- 10.1021/acs.jpclett.0c00014

1
data/publis/10/1002/wcms/1517/abstract.html Normal file
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@ -0,0 +1 @@
We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (<span><i>π</i> → <i>π</i><sup>*</sup></span>, <span><i>n</i> → <i>π</i><sup>*</sup></span>, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small‐ and medium‐sized molecules. These values have been obtained using an incremental strategy which consists in combining high‐order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so‐called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug‐cc‐pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug‐cc‐pVTZ have been employed to benchmark a large number of (lower‐order) wave function methods such as CIS(D), ADC(2), CC2, STEOM‐CCSD, CCSD, CCSDR(3), CCSDT‐3, ADC(3), CC3, NEVPT2, and so on (including spin‐scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (<a href="https://lcpq.github.io/QUESTDB_website" class="linkBehavior">https://lcpq.github.io/QUESTDB_website</a>) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited‐state methods.w

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data/publis/10/1002/wcms/1517/metadata.json Normal file
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@ -0,0 +1,56 @@
{
"DOI": "10.1002/wcms.1517",
"URL": "https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1517",
"abstract": "Abstract We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π\\*, n → π\\*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and so on (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB\\_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods. This article is categorized under: Electronic Structure Theory \\> Ab Initio Electronic Structure Methods",
"author": [
{
"family": "Véril",
"given": "Mickaël"
},
{
"family": "Scemama",
"given": "Anthony"
},
{
"family": "Caffarel",
"given": "Michel"
},
{
"family": "Lipparini",
"given": "Filippo"
},
{
"family": "Boggio-Pasqua",
"given": "Martial"
},
{
"family": "Jacquemin",
"given": "Denis"
},
{
"family": "Loos",
"given": "Pierre-François"
}
],
"container-title": [
"WIREs Computational Molecular Science"
],
"id": "https://doi.org/10.1002/wcms.1517",
"issue": "n/a",
"keyword": "benchmark, coupled cluster theory, database, excitation energies, excited states, full configuration interaction",
"page": "e1517",
"title": [
"QUESTDB: A database of highly accurate excitation energies for the electronic structure community"
],
"type": "article-journal",
"created": {
"date-parts": [
[
2021,
2,
17
]
]
},
"volume": "n/a"
}

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dataset/index.html
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@ -91,7 +91,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -1290,7 +1290,7 @@ function getFluoFilesName(){
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

4
index.html
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@ -43,7 +43,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -350,7 +350,7 @@ The corresponding literature references associated with the QUEST dataset can be
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

10
js/createPubliUI.js
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@ -13,9 +13,11 @@ async function createPubliUI(publi,toolTips=false,abstract=false) {
var notifycontent = $("<div/>").addClass("author-info")
$("<h1/>").text(String.raw`${author.given} ${author.family}`).appendTo(notifycontent)
ulaff = $("<ul/>").addClass("affiliation-list").appendTo(notifycontent)
if (author.affiliation) {
for (const a of author.affiliation) {
$("<li/>").text(a.name).appendTo(ulaff)
}
}
if (author["authenticated-orcid"]) {
const html = String.raw`<div class="orcid-id"><a href="https://orcid.org" target="_blank"><img alt="ORCID logo" src="https://orcid.org/sites/default/files/images/orcid_16x16.png" width="16" height="16"/></a> <a href="${author.ORCID}" target="_blank">${author.ORCID} </a></div>`
notifycontent.append(html)
@ -44,7 +46,8 @@ async function createPubliUI(publi,toolTips=false,abstract=false) {
else {
$("<span/>").text(publi["container-title"][0]).appendTo(journaldiv)
}
var date = pubUtils.getIssuedDate(publi)
var publiDate = pubUtils.bestDate(publi)
var date = pubUtils.parseDate(publiDate.dateInfo)
journaldiv.append(" ")
$("<span/>").text(date.getFullYear().toString()).appendTo(journaldiv)
journaldiv.append(" ")
@ -58,8 +61,9 @@ async function createPubliUI(publi,toolTips=false,abstract=false) {
href: publi.URL,
target: "_blank"
}).text(String.raw`DOI: ${publi.DOI}`).appendTo(art)
$("<p/>").append("Published on ").append($("<time/>", {
datetime: JSON.stringify(date)
$("<p/>").append(`${publiDate.type== "created" ? "First p" : "P"}ublished on `).append($("<time/>", {
datetime: date.toISOString().substring(0, 10)
}).text(date.toLocaleDateString("en-us", {
day: "numeric",
month: "short",

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js/pubUtils.js
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@ -1,6 +1,27 @@
class pubUtils {
static getIssuedDate(publi) {
const parts=publi.issued["date-parts"][0]
return new Date(Date.UTC(parts[0], parts[1] - 1, parts[2]))
static parseDate(date) {
if (date["date-time"]) {
return Date.parse(date["date-time"])
}
if (date.timestamp) {
return Date(date.timestamp)
}
const parts=date["date-parts"][0]
const [year, month, day] = date['date-parts'][0]
if (day) {
return new Date(Date.UTC(year, month - 1, day))
} else if (month) {
return new Date(Date.UTC(year, month - 1))
} else {
return new Date(Date.UTC(year))
}
}
static bestDate(publi) {
if (publi.issued != null) {
return {type:"issued", dateInfo:publi.issued}
}
else {
return {type:"created", dateInfo:publi.created}
}
}
}

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references/index.html
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subsets/index.html
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@ -91,7 +91,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -741,7 +741,7 @@ are made with literature data.</p>
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

4
tags/index.html
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@ -41,7 +41,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -288,7 +288,7 @@ MathJax.Hub.Config({
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
</div>

4
view/index.html
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@ -91,7 +91,7 @@
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.79.0" />
<meta name="generator" content="Hugo 0.80.0" />
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
@ -425,7 +425,7 @@ MathJax.Hub.Config({
</p>
<p class="credits theme-by text-muted">
<a href="https://gohugo.io">Hugo v0.79.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
<a href="https://gohugo.io">Hugo v0.80.0</a> powered &nbsp;&bull;&nbsp; Theme <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a> adapted from <a href="https://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a>
</p>
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