Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals

Journal of Chemical Physics

Volumn 119, Issue 16, 2003, Pages 8217-8224

  Bytautas, Laimutis ^a,b   Ivanic, Joseph ^a,c   Ruedenberg, Klaus ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b VILNIUS UNIVERSITY   (Lithuania)

^c SAIC FREDERICK INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; GROUND STATE; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION;

CONFIGURATION INTERACTION; SPLIT LOCALIZED ORBITALS;

MOLECULAR DYNAMICS;

EID: 0242677863     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1610434     Document Type: Article

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