Abstract
The generalized valence bond (GVB), fully optimized reaction space (FORS) and complete active space self-consistent field (CASSCF) methods are discussed. All of these approaches in their simplest form provide a multiconfiguration model for the electronic structure of molecules based on a well defined set of valence orbitals. As such they correct for a major deficiency in the Hartree-Fock model. While the GVB, FORS, and CASSCF methods permit the use of a larger orbital set, a scheme which provides a consistent description of molecular systems with an expanded set has yet to be developed.
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Dunning, T.H. (1984). Multiconfiguration Wavefunctions for Molecules: Current Approaches. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_5
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DOI: https://doi.org/10.1007/978-94-009-6451-8_5
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