Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory

Journal of Chemical Physics

Volumn 124, Issue 14, 2006, Pages

  Chiba, Mahito ^a   Tsuneda, Takao ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; GEOMETRY; MOLECULAR PHYSICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ADIABATIC EXCITATION; INTRAMOLECULAR CHARGE TRANSFER (TICT); LONG-RANGE CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (LC-TDDFT);

GROUND STATE;

EID: 34547237167     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2186995     Document Type: Article

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