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QUEST 6 and 7

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Pierre-Francois Loos 2021-12-03 20:15:12 +01:00
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@ -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. 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. 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.