Orbital-orthogonality constraints and basis-set optimization

Journal of Computational Chemistry

Volumn 27, Issue 6, 2006, Pages 762-772

  Penotti, Fabio E ^a,b  

^a CNR   (Italy)

^b NONE   (Italy)

Author keywords

Basis set optimization; CH spin density; Even tempered basis sets; Nonorthogonal multiconfiguration methods; Orbital orthogonality constraints

Indexed keywords

ELECTROMAGNETIC WAVES; FUNCTIONS; OPTIMIZATION; PARAMETER ESTIMATION;

ARBITRARY ORBITAL-ORTHOGONALITY; BASIS-SET OPTIMIZATION; CH SPIN DENSITY; EVEN-TEMPERED BASIS SETS; ORBITAL ORTHOGONALITY CONSTRAINTS; ORTHOGONAL MULTICONFIGURATION METHODS; SPIN-COUPLING;

CONSTRAINT THEORY;

EID: 33645720637     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20379     Document Type: Article

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