GVB–RP: A reliable MCSCF wave function for large systems
✍ Scribed by Francesco Faglioni; William A. Goddard III
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 614 KB
- Volume
- 73
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
We have developed a version of generalized valence bond GVB that overcomes the major weakness of the perfect pairing approximation without requiring a full transformation of the integrals at each step of the self-consistent orbital optimization.
Ž . The method, called generalized valence bond᎐restricted pairing GVB᎐RP , describes properly the dissociation of up to triple bonds and provides smooth potential energy surfaces for most chemical reactions. The wave functions obtained are a good starting point for more sophisticated computational techniques. The applicability of the method is illustrated with a few simple examples including multiple-bond dissociations, transition states for symmetry allowed, symmetry forbidden, and radical reactions, as well as reactions at a transition-metal center. The cost of the method compares well with other self-consistent correlated techniques.