Abstract

Popular computational methods for correlating molecules are first summarized and evaluated. Then recent results obtained by the method of Optimized Valence Configurations on the titled diatomic molecules are presented. All of these correlated wavefunctions are below the Hartree-Fock result in energy. The significance of various excitations and the changing nature of effective correlating orbitals with bond polarity is discussed. Some problems in correlating molecules are outlined.

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