Influence of the active space on CASSCF nonadiabatic dynamics simulations

International Journal of Quantum Chemistry

Volumn 111, Issue 13, 2011, Pages 3307-3315

  Szymczak, Jaroslaw J ^a   Barbatti, Mario ^b   Lischka, Hans ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

active space; conical intersection; dynamics; excited states; reaction path

Indexed keywords

BIOINFORMATICS; EXCITED STATES;

ACTIVE SPACES; CONICAL INTERSECTION; NON-ADIABATIC DYNAMICS; QUALITATIVE PREDICTIONS; QUANTITATIVE DYNAMICS; REACTION PATHS; STRUCTURAL RELATIONSHIP; THEORETICAL APPROACH;

DYNAMICS;

EID: 79961016273     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22978     Document Type: Article

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