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Computational developments in generalized valence bond calculations

✍ Scribed by Wang, Youliang; Poirier, Raymond A.

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 927 KB
Volume: 17
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199602)17:3<313::aid-jcc6>3.0.co;2-y

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✦ Synopsis

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 occupied and virtual orbitals, which are obtained through a unitary transformation of the Hartree-Fock canonical molecular orbitals using the Boys's localization method. A scheme has also been implemented which achieves optimum convergence of the pairwise orbital optimization. An object-oriented GVB program is developed which automatically generates reliable initial GVB orbitals, leading to proper and fast convergence.

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