A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N2

Theoretical Chemistry Accounts

Volumn 110, Issue 4, 2003, Pages 276-283

  San Fabian E ^a   Pastor Abia, L ^a  

^a UNIVERSITY OF ALICANTE   (Spain)

Author keywords

Correlation energy; Density functional theory; Excited states; Multiconfigurational self consistent field; Potential energy curves

Indexed keywords

NITROGEN;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL BOND; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY; EXCITATION; MOLECULE; VIBRATION;

EID: 0347481270     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0457-z     Document Type: Article

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