diff --git a/content/subsets.md b/content/subsets.md index 922053af..fda2481b 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -4,7 +4,7 @@ date: 2020-09-10 15:00 draft: false --- -The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. +The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\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. 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: @@ -48,7 +48,12 @@ are made with literature data. This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, $\beta$-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, nitrodimethylaniline, nitropyridine N-oxide, N-phenylpyrrole, phthalazine, and quinoxaline] computed from CCSDT/cc-pVDZ excitation energies determined corrected by CC3/CCSDT-3 energies obtained with the cc-pVTZ basis with further basis set corrections (up to aug-cc-pVQZ) obtained at the CCSD and CC2 levels. +{{< figure src="/img/subsets.png" title="Composition of first five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} + ### [QUEST#7](/references#QUEST%237) The QUEST#7 subset is composed by 91 vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene). In total, we provide aug-cc-pVTZ reference vertical excitation energies for these 91 excited states of these relatively large systems using CC3 and CCSDT. + +{{< figure src="/img/CT.png" title="Molecules of the QUEST#6 of QUEST#7 subsets" >}} + diff --git a/static/img/CT.png b/static/img/CT.png new file mode 100644 index 00000000..5b88f91d Binary files /dev/null and b/static/img/CT.png differ