Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals

Journal of Computational Chemistry

Volumn 26, Issue 8, 2005, Pages 827-835

  Genoni, Alessandro ^a   Fornili, Arianna ^a   Sironi, Maurizio ^a,b  

^a UNIVERSITY OF MILAN   (Italy)

^b LITA   (Italy)

Author keywords

Extremely localized molecular orbitals; Molecular fragments; Optizmal virtual orbitals; Transferability; Valence bond approach

Indexed keywords

CARRIER CONCENTRATION; DATABASE SYSTEMS; ELECTRONIC STRUCTURE; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR WEIGHT; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EXTREMELY LOCALIZED MOLECULAR ORBITALS (ELMO); MOLECULAR FRAGMENTS; OPTIMAL VIRTUAL ORBITALS; TRANSFERABILITY; VALENCE-BOND APPROACH;

MOLECULAR DYNAMICS;

EID: 19944414996     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20213     Document Type: Article

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