From 60dc8f741191f455531030bac57409c00f5ffd14 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 3 Dec 2021 20:15:12 +0100 Subject: [PATCH] QUEST 6 and 7 --- content/subsets.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/content/subsets.md b/content/subsets.md index 9c28a29d..922053af 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -44,3 +44,11 @@ The QUEST#5 subset is composed by additional accurate excitation energies that w as "safe", 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. +### [QUEST#6](/references#QUEST%236) +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. + +### [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.