A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1250-1262

  Ivanic, Joseph ^a   Ruedenberg, Klaus ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

Electronic structure theory; Jacobi rotation based minimization; Multi configuration self consistent field method (MCSCF); Variation principle orbital optimization

Indexed keywords

CARRIER CONCENTRATION; EFFICIENCY; ELECTRONIC STRUCTURE; INTEGRATION; OPTIMIZATION; VECTORS;

ELECTRONIC STRUCTURE THEORY; JACOBI ROTATION BASED MINIMIZATION; MULTICONFIGURATION SELF CONSISTENT FIELD METHOD; VARIATION PRINCIPLE ORBITAL OPTIMIZATION;

GROUND STATE;

EID: 0038148589     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10291     Document Type: Article

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