Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9377-9385

  Ivanic, Joseph ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; FUNCTIONS; MOLECULAR STRUCTURE; MOLECULES; NITROGEN COMPOUNDS; OPTIMIZATION; REACTION KINETICS; WAVE EQUATIONS;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD WAVE FUNCTIONS; DIRECT CONFIGURATION; OCCUPATION RESTRICTED MULTIPLE ACTIVE SPACE; SALEN;

MANGANESE COMPOUNDS;

EID: 0345475381     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1615955     Document Type: Article

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