Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.
作者： Diane Bousquet , Ryoichi Fukuda , Phornphimon Maitarad , Denis Jacquemin , Ilaria Ciofini
DOI: 10.1021/CT400097B
关键词:
摘要: … both SAC-CI and TD-DFT levels… DFT excited-state calculations and, particularly for vertical absorption; (12) ii) the purpose of this analysis of the results is to separate the SAC-CI/TD-DFT …
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