Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations

Computational and Theoretical Chemistry

Volumn 1040-1041, Issue , 2014, Pages 158-166

  West, Aaron C ^a   Barbatti, Mario ^b   Lischka, Hans ^c   Windus, Theresa L ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^c TEXAS TECH UNIVERSITY   (United States)

Author keywords

GAMESS; MCSCF; NEWTON X; Nonadiabatic; ORMAS; Surface hopping

Indexed keywords

EID: 84903879699     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.03.015     Document Type: Article

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