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THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS

1998; Annual Reviews; Volume: 49; Issue: 1 Linguagem: Inglês

10.1146/annurev.physchem.49.1.233

1545-1593

Michael W. Schmidt, Mark S. Gordon,

Molecular spectroscopy and chirality

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.