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Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules
Názov Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Aut.údaje Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Autor Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Spoluautori Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Kľúč.slová excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 41443 Kategória ohlasu MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
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MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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