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A New Approach to Valence Bond Calculations: CASVB

โœ Scribed by Thorstein Thorsteinsson; David L. Cooper; Joseph Gerratt; Mario Raimondi


Book ID
110261070
Publisher
Springer
Year
1997
Weight
273 KB
Volume
7
Category
Article
ISSN
0925-5125

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โœ Wang, Youliang; Poirier, Raymond A. ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 927 KB

In this article a procedure for generating starting orbitals for generalized valence bond (GVB) calculations is presented. This is achieved by selecting orbitals which correspond to specific bonds or electron pairs. These orbitals can be identified from the localized molecular orbitals, for both occ