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Bond orders and valences in the SCF theory: a comment

โœ Scribed by I. Mayer


Publisher
Springer
Year
1985
Tongue
English
Weight
394 KB
Volume
67
Category
Article
ISSN
1432-2234

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It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O