Affiliation:
1. Department of Chemistry, Iowa State University, Ames, Iowa 50011;
Abstract
▪ Abstract The multiconfiguration self-consistent field (MCSCF) method offers the most general approach to the computation of chemical reactions and multiple electronic states. This review discusses the design of MCSCF wavefunctions for treating these problems and the interpretation of the resulting orbitals and configurations. In particular, localized orbitals are convenient both for selection of the appropriate active space and for understanding the computed results. The computational procedures for optimizing these wavefunctions and the techniques for recovery of dynamical correlation energy are reviewed.
Subject
Physical and Theoretical Chemistry
Cited by
634 articles.
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