Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

Chemical Physics Letters

Volumn 573, Issue , 2013, Pages 84-89

  Yang, Ke R ^a   Xu, Xuefei ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; DIABATIC; DIABATIC POTENTIALS; DYNAMICAL CORRELATIONS; NON-ADIABATIC DYNAMICS; PERTURBATION THEORY; SELF-CONSISTENT FIELD; TEST CASE;

CHEMISTRY; PHYSICAL CHEMISTRY;

MOLECULAR ORBITALS;

EID: 84878228163     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.04.036     Document Type: Article

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