Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F 2, and Ne2

Journal of Computational Chemistry

Volumn 31, Issue 12, 2010, Pages 2273-2285

  Bezugly, Viktor ^a   Wielgus, Pawel ^a,b   Kohout, Miroslav ^a   Wagner, Frank R ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Chemical bonds; Electron correlation; Electron localizability; Multi reference CI

Indexed keywords

BASIS SETS; BOND ORDERS; COMPLETE ACTIVE SPACE; DIATOMICS; ELECTRON DENSITIES; ELECTRON LOCALIZABILITY INDICATOR; ELECTRON PAIR DENSITY; HIGHLY-CORRELATED; HOMONUCLEAR DIMERS; LAPLACIANS; LOCAL EFFECTS; LOCALIZABILITY; MULTI REFERENCE; MULTIREFERENCE CONFIGURATION INTERACTION METHODS; VIBRATIONAL FREQUENCIES;

BOND STRENGTH (CHEMICAL); ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; GROUND STATE; NEON; OLIGOMERS;

ELECTRONS;

EID: 77956252155     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21519     Document Type: Article

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