Ground and excited state CASPT2 geometry optimizations of small organic molecules

Journal of Computational Chemistry

Volumn 24, Issue 3, 2003, Pages 298-309

  Page, Christopher S ^a   Olivucci, Massimo ^a,b  

^a UNIVERSITY OF SIENA   (Italy)

^b IMPERIAL CANCER RESEARCH FUND   (United Kingdom)

Author keywords

Conical intersection; Electronically excited state; Geometry optimization; Potential energy surface; Second order perturbation theory

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; CORRELATION METHODS; GROUND STATE; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; QUANTUM THEORY;

EXCITED STATES;

CHROMOPHORES;

EID: 0037325857     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10145     Document Type: Article

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