Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

International Journal of Quantum Chemistry

Volumn 107, Issue 14, 2007, Pages 2575-2585

  Hoshino, Minoru ^a   Tsukamoto, Yasuhiro ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

Energy gradient; Non Born Oppenheimer theory; Nuclear orbital plus molecular orbital theory; Optimization; Vibrational averaging

Indexed keywords

APPROXIMATION THEORY; CONTAMINATION; GRADIENT METHODS; HYDROGEN; OPTIMIZATION; POTENTIAL ENERGY SURFACES; WAVE FUNCTIONS;

ENERGY GRADIENT; NON-BORN-OPPENHEIMER THEORY; NUCLEAR ORBITAL PLUS MOLECULAR ORBITAL THEORY; VIBRATIONAL AVERAGING;

MOLECULAR ORBITALS;

EID: 35248862108     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21430     Document Type: Article

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