2020-11-24 19:21:58 +01:00
<!DOCTYPE html>
< html lang = "en" itemscope itemtype = "http://schema.org/WebPage" >
< head >
< meta charset = "utf-8" / >
< meta http-equiv = "X-UA-Compatible" content = "IE=edge" >
< meta name = "viewport" content = "width=device-width, initial-scale=1.0, maximum-scale=1.0" >
< title > Welcome - QUEST: a database of highly-accurate excitation energies< / title >
< meta name = "description" content = "The QUEST database of excitation energies The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons." >
< meta name = "author" content = "M. Véril" / > < script type = "application/ld+json" >
{
"@context": "http://schema.org",
"@type": "WebSite",
"name": "QUEST: a database of highly-accurate excitation energies",
2020-11-25 00:24:34 +01:00
"url": "https:\/\/lcpq.github.io\/QUESTDB_website\/"
2020-11-24 19:21:58 +01:00
}
< / script > < script type = "application/ld+json" >
{
"@context": "http://schema.org",
"@type": "Organization",
"name": "",
2020-11-25 00:24:34 +01:00
"url": "https:\/\/lcpq.github.io\/QUESTDB_website\/"
2020-11-24 19:21:58 +01:00
}
< / script >
< meta property = "og:title" content = "Welcome" / >
< meta property = "og:description" content = "The QUEST database of excitation energies The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons." >
2020-11-25 00:24:34 +01:00
< 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/" / >
2020-11-24 19:21:58 +01:00
< 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 = "Welcome" / >
< meta name = "twitter:description" content = "The QUEST database of excitation energies The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to …" >
2020-11-25 00:24:34 +01:00
< meta name = "twitter:image" content = "https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" / >
2020-11-24 19:21:58 +01:00
< meta name = "twitter:card" content = "summary" / >
< meta name = "twitter:site" content = "@LCPQ_UMR5626" / >
< meta name = "twitter:creator" content = "@LCPQ_UMR5626" / >
2021-02-18 11:05:19 +01:00
< meta name = "generator" content = "Hugo 0.80.0" / >
2020-11-25 00:24:34 +01:00
< 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" >
2020-11-24 19:21:58 +01:00
< link rel = "stylesheet" href = "https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity = "sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin = "anonymous" >
2020-11-25 00:24:34 +01:00
< 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" / >
< link rel = "stylesheet" href = "https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" / > < link rel = "stylesheet" href = "https://lcpq.github.io/QUESTDB_website/css/syntax.css" / > < link rel = "stylesheet" href = "https://lcpq.github.io/QUESTDB_website/css/codeblock.css" / > < link rel = "stylesheet" href = "https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity = "sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin = "anonymous" >
2020-11-24 19:21:58 +01:00
< link rel = "stylesheet" href = "https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity = "sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin = "anonymous" > < script src = "https://unpkg.com/popper.js@1" > < / script >
< link rel = "stylesheet" href = "https://unpkg.com/tippy.js@6/dist/backdrop.css" / >
< link rel = "stylesheet" href = "https://unpkg.com/tippy.js@6/themes/light.css" / >
< script src = "https://unpkg.com/@popperjs/core@2" > < / script >
< script src = "https://unpkg.com/tippy.js@6" > < / script >
< script type = "text/x-mathjax-config" >
MathJax.Ajax.config.path["mhchem"] =
"https://cdnjs.cloudflare.com/ajax/libs/mathjax-mhchem/3.3.2";
MathJax.Hub.Config({
TeX: {
extensions: ["[mhchem]/mhchem.js"]
}
});
< / script >
< script src = "https://cdn.plot.ly/plotly-latest.min.js" > < / script >
2020-11-25 00:24:34 +01:00
< script src = "https://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js" > < / script >
< script src = "https://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js" > < / script >
2020-11-24 19:21:58 +01:00
< script type = "text/javascript" async
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
< / script >
2020-11-25 00:24:34 +01:00
< script src = "https://lcpq.github.io/QUESTDB_website/js/pubUtils.js" > < / script >
2020-11-24 19:21:58 +01:00
< script src = "https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js" > < / script >
< script src = "https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js" > < / script >
< script src = "https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js" > < / script >
2020-12-07 11:16:42 +01:00
< script src = "https://cdn.jsdelivr.net/npm/jszip@3.5.0/dist/jszip.min.js" > < / script >
< script src = "https://cdn.jsdelivr.net/npm/file-saver@2.0.2/dist/FileSaver.min.js" > < / script >
2020-11-24 19:21:58 +01:00
< / head >
< body >
< nav class = "navbar navbar-default navbar-fixed-top navbar-custom" >
< div class = "container-fluid" >
< div class = "navbar-header" >
< button type = "button" class = "navbar-toggle" data-toggle = "collapse" data-target = "#main-navbar" >
< span class = "sr-only" > Toggle navigation< / span >
< span class = "icon-bar" > < / span >
< span class = "icon-bar" > < / span >
< span class = "icon-bar" > < / span >
< / button >
2020-11-25 00:24:34 +01:00
< a class = "navbar-brand" href = "https://lcpq.github.io/QUESTDB_website/" > QUEST: a database of highly-accurate excitation energies< / a >
2020-11-24 19:21:58 +01:00
< / div >
< div class = "collapse navbar-collapse" id = "main-navbar" >
< ul class = "nav navbar-nav navbar-right" >
< li >
2020-11-25 00:24:34 +01:00
< a title = "Home" href = "https://lcpq.github.io/QUESTDB_website/" > Home< / a >
2020-11-24 19:21:58 +01:00
< / li >
< li >
2020-11-25 00:24:34 +01:00
< a title = "Dataset" href = "https://lcpq.github.io/QUESTDB_website/dataset" > Dataset< / a >
2020-11-24 19:21:58 +01:00
< / li >
< li >
2020-11-26 00:30:13 +01:00
< a title = "Subsets" href = "https://lcpq.github.io/QUESTDB_website/subsets" > Subsets< / a >
2020-11-24 19:21:58 +01:00
< / li >
< li >
2020-11-26 00:30:13 +01:00
< a title = "References" href = "https://lcpq.github.io/QUESTDB_website/references" > References< / a >
2020-11-24 19:21:58 +01:00
< / li >
< / ul >
< / div >
< div class = "avatar-container" >
< div class = "avatar-img-border" >
2020-11-25 00:24:34 +01:00
< a title = "QUEST: a database of highly-accurate excitation energies" href = "https://lcpq.github.io/QUESTDB_website/" >
< img class = "avatar-img" src = "https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt = "QUEST: a database of highly-accurate excitation energies" / >
2020-11-24 19:21:58 +01:00
< / a >
< / div >
< / div >
< / div >
< / nav >
< div class = "pswp" tabindex = "-1" role = "dialog" aria-hidden = "true" >
< div class = "pswp__bg" > < / div >
< div class = "pswp__scroll-wrap" >
< div class = "pswp__container" >
< div class = "pswp__item" > < / div >
< div class = "pswp__item" > < / div >
< div class = "pswp__item" > < / div >
< / div >
< div class = "pswp__ui pswp__ui--hidden" >
< div class = "pswp__top-bar" >
< div class = "pswp__counter" > < / div >
< button class = "pswp__button pswp__button--close" title = "Close (Esc)" > < / button >
< button class = "pswp__button pswp__button--share" title = "Share" > < / button >
< button class = "pswp__button pswp__button--fs" title = "Toggle fullscreen" > < / button >
< button class = "pswp__button pswp__button--zoom" title = "Zoom in/out" > < / button >
< div class = "pswp__preloader" >
< div class = "pswp__preloader__icn" >
< div class = "pswp__preloader__cut" >
< div class = "pswp__preloader__donut" > < / div >
< / div >
< / div >
< / div >
< / div >
< div class = "pswp__share-modal pswp__share-modal--hidden pswp__single-tap" >
< div class = "pswp__share-tooltip" > < / div >
< / div >
< button class = "pswp__button pswp__button--arrow--left" title = "Previous (arrow left)" >
< / button >
< button class = "pswp__button pswp__button--arrow--right" title = "Next (arrow right)" >
< / button >
< div class = "pswp__caption" >
< div class = "pswp__caption__center" > < / div >
< / div >
< / div >
< / div >
< / div >
< div id = "header-big-imgs" data-num-img = 1
data-img-src-1="img/QUEST-home.png"
data-img-desc-1="A mountaineering strategy to excited states"
>< / div >
< header class = "header-section has-img" >
< div class = "intro-header big-img" >
< div class = "container" >
< div class = "row" >
< div class = "col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1" >
< div class = "page-heading" >
< h1 > QUESTDB< / h1 >
< hr class = "small" >
< span class = "page-subheading" > QUantum Excited STates DataBase< / span >
< / div >
< / div >
< / div >
< / div >
< span class = "img-desc" style = "display: inline;" > < / span >
< / div >
< div class = "intro-header no-img" >
< div class = "container" >
< div class = "row" >
< div class = "col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1" >
< div class = "page-heading" >
< h1 > QUESTDB< / h1 >
< hr class = "small" >
< span class = "page-subheading" > QUantum Excited STates DataBase< / span >
< / div >
< / div >
< / div >
< / div >
< / div >
< / header >
< div role = "main" class = "container" >
< div class = "row" >
< div class = "col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1" >
< div class = "well" align = "justify" >
< h2 id = "the-quest-database-of-excitation-energies" > The QUEST database of excitation energies< / h2 >
2020-11-30 15:02:59 +01:00
< p > The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses.
2020-11-24 19:21:58 +01:00
One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.
2020-11-26 00:30:13 +01:00
The QUEST dataset of vertical excitations is composed by 5 subsets which are described in the < a href = "subsets" > SUBSETS section< / a > .
The corresponding literature references associated with the QUEST dataset can be found in the < a href = "references" > REFERENCES section< / a > .< / p >
2020-11-24 19:21:58 +01:00
< p > This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the < a href = "dataset" > DATASET section< / a > .< / p >
< p > The statistics are represented as data table and graphs (using the < a href = "https://plotly.com/javascript" > Plotly JavaScript Open Source Graphing Library< / a > ).< / p >
2020-11-26 00:30:13 +01:00
< p > Please report problems/bugs on the < a href = "https://github.com/LCPQ/QUESTDB_website/issues" > GitHub issue tracker< / a > .< / p >
2020-11-24 19:21:58 +01:00
< h2 id = "example-of-statistical-analysis" > Example of statistical analysis< / h2 >
2020-11-25 00:24:34 +01:00
< link rel = "stylesheet" href = "https://lcpq.github.io/QUESTDB_website/css/hugo-easy-gallery.css" / >
2020-11-24 19:21:58 +01:00
< div class = "box" >
< figure itemprop = "associatedMedia" itemscope itemtype = "http://schema.org/ImageObject" >
< div class = "img" >
2020-11-25 00:24:34 +01:00
< img itemprop = "thumbnail" src = "https://lcpq.github.io/QUESTDB_website/img/sampleplot.png" alt = "/img/sampleplot.png" / >
2020-11-24 19:21:58 +01:00
< / div >
2020-11-25 00:24:34 +01:00
< a href = "https://lcpq.github.io/QUESTDB_website/img/sampleplot.png" itemprop = "contentUrl" > < / a >
2020-11-24 19:21:58 +01:00
< figcaption > < h4 > Statistical results for QUEST#1 for single excitations computed with the aug‑ ‑ < / h4 >
< / figcaption >
< / figure >
< / div >
< / div >
< / div >
< / div >
< / div >
< div class = "page-meta" >
< / div >
< footer >
< div class = "container" >
< div class = "row" >
< div class = "col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1" >
< ul class = "list-inline text-center footer-links" >
< li >
< a href = "mailto:mveril@irsamc.ups-tlse.fr" title = "Email me" >
< span class = "fa-stack fa-lg" >
< i class = "fas fa-circle fa-stack-2x" > < / i >
< i class = "fas fa-envelope fa-stack-1x fa-inverse" > < / i >
< / span >
< / a >
< / li >
< li >
< a href = "https://github.com/LCPQ/QUESTDB_website" title = "GitHub" >
< span class = "fa-stack fa-lg" >
< i class = "fas fa-circle fa-stack-2x" > < / i >
< i class = "fab fa-github fa-stack-1x fa-inverse" > < / i >
< / span >
< / a >
< / li >
< li >
< a href = "https://twitter.com/LCPQ_UMR5626" title = "Twitter" >
< span class = "fa-stack fa-lg" >
< i class = "fas fa-circle fa-stack-2x" > < / i >
< i class = "fab fa-twitter fa-stack-1x fa-inverse" > < / i >
< / span >
< / a >
< / li >
< / ul >
< p class = "credits copyright text-muted" >
M. Véril
• ©
0001
•
2020-11-25 00:24:34 +01:00
< a href = "https://lcpq.github.io/QUESTDB_website/" > QUEST: a database of highly-accurate excitation energies< / a >
2020-11-24 19:21:58 +01:00
< / p >
< p class = "credits theme-by text-muted" >
2021-02-18 11:05:19 +01:00
< a href = "https://gohugo.io" > Hugo v0.80.0< / a > powered • Theme < a href = "https://github.com/halogenica/beautifulhugo" > Beautiful Hugo< / a > adapted from < a href = "https://deanattali.com/beautiful-jekyll/" > Beautiful Jekyll< / a >
2020-11-24 19:21:58 +01:00
< / p >
< / div >
< / div >
< / div >
< / footer > < script src = "https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.js" integrity = "sha384-K3vbOmF2BtaVai+Qk37uypf7VrgBubhQreNQe9aGsz9lB63dIFiQVlJbr92dw2Lx" crossorigin = "anonymous" > < / script >
< script src = "https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/contrib/auto-render.min.js" integrity = "sha384-kmZOZB5ObwgQnS/DuDg6TScgOiWWBiVt0plIRkZCmE6rDZGrEOQeHM5PcHi+nyqe" crossorigin = "anonymous" > < / script >
< script src = "https://code.jquery.com/jquery-1.12.4.min.js" integrity = "sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin = "anonymous" > < / script >
< script src = "https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity = "sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin = "anonymous" > < / script >
2020-11-25 00:24:34 +01:00
< script src = "https://lcpq.github.io/QUESTDB_website/js/main.js" > < / script > < script > renderMathInElement ( document . body ) ; < / script > < script src = "https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity = "sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin = "anonymous" > < / script >
< script src = "https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity = "sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin = "anonymous" > < / script > < script src = "https://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js" > < / script >
2020-11-24 19:21:58 +01:00
< / body >
< / html >
