THE INTERACTION OF CHEMICAL BONDS. III: PERTURBED STRICTLY LOCALIZED GEMINALS IN LMO BASIS

The formalism of strictly localized geminals (SLGs) is summarized. It is shown that the SLG wave function serves as an appropriate multiconfigurational reference state that can easily be improved by perturbational, CI- or coupled cluster-type procedures. The possibility of expanding the geminals in the basis set of localized Hartree-Fock molecular orbitals (LMOs) is discussed. Sample calculations on H4, CH4, H2O, and He…He systems are reported. © 1994 John Wiley & Sons, Inc.

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