A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules

Theoretical Chemistry Accounts

Volumn 110, Issue 2, 2003, Pages 92-99

  Blancafort, Lluís ^a   Celani, Paolo ^b,c   Bearpark, Michael J ^b   Robb, Michael A ^b  

^a Institut de Quimica Computacional   (Spain)

^b KING'S COLLEGE LONDON   (United Kingdom)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Bond orders; Excited states; Organic molecules; Spin exchange density matrix; Valence bond formulas

Indexed keywords

BENZENE; INDOLE; ORGANIC COMPOUND; PYRROLE;

ARTICLE; ATOM; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; COVALENT BOND; DENSITY; ELECTRON; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS;

EID: 0141959178     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0459-x     Document Type: Article

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