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
β¦ LIBER β¦
Thinking and Computing Valence Bond in Organic Chemistry
β Scribed by Philippe C. Hiberty
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 49 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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