Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans -1,3-butadiene

Journal of Chemical Physics

Volumn 140, Issue 8, 2014, Pages

  Yagi, Kiyoshi ^a   Otaki, Hiroki ^a  

^a RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC COMPOUNDS; ELECTRONIC STRUCTURE; ETHYLENE; NUMERICAL METHODS; QUANTUM THEORY;

ELECTRONIC STRUCTURE THEORY; HAMILTONIAN MATRIX ELEMENTS; MEAN ABSOLUTE ERROR; PERTURBATIVE EXPANSION; QUARTIC FORCE FIELDS; RESTRICTED PARAMETER SPACE; SELF-CONSISTENT FIELD; VIBRATIONAL ENERGIES;

PERTURBATION TECHNIQUES;

EID: 84896779589     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4866365     Document Type: Article

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