New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors

International Journal of Quantum Chemistry

Volumn 107, Issue 6, 2007, Pages 1382-1389

  Yanai, Takeshi ^a   Harrison, Robert J ^a   Nakajima, Takahito ^b   Ishikawa, Yasuyuki ^c   Hirao, Kimihiko ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TOKYO   (Japan)

^c UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

Double group symmetry; Four component method; Relativistic method; UF 6

Indexed keywords

COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; RELATIVITY;

DOUBLE GROUP SYMMETRY; FOUR COMPONENT METHOD; RELATIVISTIC METHOD; UF6;

QUANTUM CHEMISTRY;

EID: 33947574957     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21266     Document Type: Article

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