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Calculations of n→π* Transition Energies
Názov Calculations of n→π* Transition Energies Podnázov comparisons between TD-DFT, ADC, CC, CASPT2, and BSE/GW descriptions Aut.údaje Cloé Azarias ... [et al.] Autor Azarias Cloe (20%)
Spoluautori Habert Chloé (16%)
Budzák Šimon 1982- (16%) UMBFP08 - Katedra chémie
Blase Xavier (16%)
Duchemin Ivan (16%)
Jacquemin Denis (16%)
Zdroj.dok. The Journal of Physical Chemistry A. Vol. 121, no. 32 (2017), pp. 6122-6134. - Washington : The American Chemical Society, 2017 Kľúč.slová transition energies prechodové energie TDDFT BSE/GW Jazyk dok. angličtina Krajina Spojené štáty Anotácia Using a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC3, ADC(2), ADC(3), CASPT2, time-dependent density functional theory (TD-DFT), and BSE/evGW, the two latter combined with different exchange-correlation functionals, we investigate the lowest singlet transition in 23 n ->pi* compounds based on the nitroso, thiocarbonyl, carbonyl, and diazo chromophores. First, for 16 small derivatives we compare the transition energies provided by the different wave function approaches to define theoretical best estimates. For this set, it surprisingly turned out that ADC(2) offers a better match with CC3 than ADC(3). Next, we use 10 functionals belonging to the "LYP" and "M06" families and compare the TD-DFT and the BSE/evGW descriptions. The BSE/evGW results are less sensitive than their TD-DFT counterparts to the selected functional, especially in the M06 series. Nevertheless, BSE/evGW delivers larger errors than TD-CAM-B3LYP, which provides extremely accurate results in th Kategória publikačnej činnosti ADC Číslo archívnej kópie 41298 Kategória ohlasu ZIAEI, Vafa - BREDOW, Thomas. Simple many-body based screening mixing ansatz for improvement of GW/Bethe-Salpeter equation excitation energies of molecular systems. In Physical review B. ISSN 2469-9950, 2017, vol. 96, no. 19.
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