Intruder state avoidance multireference Møller-Plesset perturbation theory

Journal of Computational Chemistry

Volumn 23, Issue 10, 2002, Pages 957-965

  Witek, Henryk A ^a   Choe, Yoong Kee ^a   Finley, James P ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Excitation energy; Intruder state problem; Multireference perturbation theory; Potential energy surface (PES)

Indexed keywords

BAND STRUCTURE; HAMILTONIANS; INTERFACIAL ENERGY; POTENTIAL ENERGY; SPECTRUM ANALYSIS;

INTRUDER STATE AVOIDANCE (ISA) METHOD; POTENTIAL ENERGY SURFACES (PES);

PERTURBATION TECHNIQUES;

EID: 0037199378     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10098     Document Type: Article

References (63)

1. Relativistic and electron correlation effects in molecules and clusters