THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVE-FUNCTIONS

The multiconfiguration self-consistent field (MCSCF) method offers the most general approach to the computation of chemical reactions and mu ltiple electronic states. This review discusses the design of MCSCF wa vefunctions for treating these problems and the interpretation of the resulting orbitals and configurations. In particular, localized orbita ls are convenient both for selection of the appropriate active space a nd for understanding the computed results. The computational procedure s for optimizing these wavefunctions and the techniques for recovery o f dynamical correlation energy are reviewed.