Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis
@@ -389,7 +389,7 @@ The QUEST dataset of vertical excitations is composed by 5 subsets which are des
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- QUEST: a database of highly-accurate excitation energies
+ QUEST: a database of highly-accurate excitation energies
@@ -405,8 +405,8 @@ The QUEST dataset of vertical excitations is composed by 5 subsets which are des
-
-
+
+
diff --git a/index.xml b/index.xml
index 9d4f41f1..604bc306 100644
--- a/index.xml
+++ b/index.xml
@@ -2,18 +2,18 @@
Welcome on QUEST: a database of highly-accurate excitation energies
- /
+ http://lcpq.github.io/QUESTDB_website/
Recent content in Welcome on QUEST: a database of highly-accurate excitation energiesHugo -- gohugo.ioen-usmveril@irsamc.ups-tlse.fr (M. Véril)
- mveril@irsamc.ups-tlse.fr (M. Véril)
+ mveril@irsamc.ups-tlse.fr (M. Véril)About
- /about/
+ http://lcpq.github.io/QUESTDB_website/about/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /about/
+ http://lcpq.github.io/QUESTDB_website/about/The purpose of the QUEST project is to build a comprehensive dataset of highly-accurate vertical excitation energies and properties in order to ease comparisons between computational methods designed the electronic structure community.
QUEST is a collaborative project involving:
Denis Jacquemin from the CEISAM laboratory in Nantes (France). Filippo Lipparini from the Universita di Pisa in Pisa (Italy). Mickaël Véril, Michel Caffarel, Martial Boggio-Pasqua, Anthony Scemama, and Pierre-François Loos, from the LCPQ laboratory in Toulouse (France).
@@ -21,46 +21,46 @@ QUEST is a collaborative project involving:
Dataset
- /dataset/
+ http://lcpq.github.io/QUESTDB_website/dataset/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /dataset/
+ http://lcpq.github.io/QUESTDB_website/dataset/function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $("input[type='checkbox']").trigger("change") $("input[type='number'].range").trigger("change") adjustSticky(); $(window).resize(adjustSticky) var slist = $("#SelectList") getAllSelect().each(function () { $("").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist) }) $('[data-needbrowser],[data-neednotbrowser]').each(function () { function test(key, value) { switch (key) { case "Funding
- /funding/
+ http://lcpq.github.io/QUESTDB_website/funding/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /funding/
+ http://lcpq.github.io/QUESTDB_website/funding/This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) Calculations related to this project were performed using HPC ressources from GENCI-TGCC and from CALMIP (Toulouse). Funding from CNRS is also acknowledged. Publications
- /publications/
+ http://lcpq.github.io/QUESTDB_website/publications/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /publications/
+ http://lcpq.github.io/QUESTDB_website/publications/function getAbsFilesName(){ var 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[TM]_aug-cc-pVTZ.Subsets
- /subsets/
+ http://lcpq.github.io/QUESTDB_website/subsets/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /subsets/
+ http://lcpq.github.io/QUESTDB_website/subsets/The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.view
- /view/
+ http://lcpq.github.io/QUESTDB_website/view/
Mon, 01 Jan 0001 00:00:00 +0000mveril@irsamc.ups-tlse.fr (M. Véril)
- /view/
+ http://lcpq.github.io/QUESTDB_website/view/window.onload = async function () { if (typeof (navigator.clipboard) == 'undefined' || typeof (navigator.clipboard.writeText) === 'undefined') { btn_clip = document.getElementById("btn_clip"); btn_clip.disabled = true; var browsers = {}; browsers["Chromium"] = "https://chromium.woolyss.com/download"; browsers["Firefox"] = "https://www.mozilla.org/fr/firefox"; var recomsting = "We recomend to use Firefox or a Chromium based browser like Google Chrome"; btn_clip.title = 'This feature is not supported in this bowser\n' + recomsting; var mystr = 'navigator.clipboard.writeText() not supported in this browser\n' + recomsting; for (var key in browsers) { mystr += "
diff --git a/publications/index.html b/publications/index.html
index 514e43e1..bae4e7da 100644
--- a/publications/index.html
+++ b/publications/index.html
@@ -15,14 +15,14 @@
"@type": "WebSite",
"name": "QUEST: a database of highly-accurate excitation energies",
- "url": "\/"
+ "url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
}
@@ -111,12 +111,12 @@ MathJax.Hub.Config({
});
-
-
+
+
-
+
@@ -133,7 +133,7 @@ MathJax.Hub.Config({
- QUEST: a database of highly-accurate excitation energies
+ QUEST: a database of highly-accurate excitation energies
@@ -342,13 +342,13 @@ MathJax.Hub.Config({
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:
-
+
-
+
-
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Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies
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Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue).
The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest
streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and “all electron” effects.
For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases.
For the latter set, both the “all electron” correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds.
The QUEST#2 benchmark set reports reference energies for double excitations.
This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine).
The TBEs of the QUEST#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford.
An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc).
The QUEST#3 benchmark set is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states.
For these 238 transitions, we have estimated that 224 are chemically accurate for the considered geometry.
To define the TBEs of the QUEST#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations.
Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies.
For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition.
The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths.
An “exotic” subset of 30 excited states for closed-shell molecules containing
@@ -703,7 +703,7 @@ An “exotic” subset of 30 excited states for closed-shell molecules c
, and vinyl) characterized by open-shell electronic configurations and an unpaired electron.
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.
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.
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