Constrained active space unrestricted mean-field methods for controlling spin-contamination

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Tsuchimochi, Takashi ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; COMPUTATIONAL COSTS; HARTREE-FOCK WAVE FUNCTION; MEAN-FIELD METHODS; MULTIREFERENCE WAVE FUNCTIONS; OPEN-SHELL; PROJECTION OPERATOR; SINGLET-TRIPLET; SPIN CONTAMINATION; SPIN DENSITY FUNCTIONAL THEORY; UNRESTRICTED HARTREE-FOCK METHOD;

MOLECULAR PHYSICS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79951777317     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3549134     Document Type: Article

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