Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

Computer Physics Communications

Volumn 166, Issue 1, 2005, Pages 53-57

  Angeli, C ^a   Cimiraglia, R ^a  

^a UNIVERSITY OF FERRARA   (Italy)

Author keywords

CAS SCF wavefunctions; Contracted functions; Matrix elements; Symbolic algebra

Indexed keywords

CORRELATION METHODS; ELECTRONS; HAMILTONIANS; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; SET THEORY;

COMPLETE ACTIVE SPACE (CAS); CONTRACTED FUNCTIONS; MATRIX ELEMENTS; SYMBOLIC ALGEBRA;

COMPUTER SCIENCE;

EID: 15744382777     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2004.10.008     Document Type: Article

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