Second-order perturbation theory with a complete active space self-consistent field reference function

doi:10.1063/1.462209

Second-order perturbation theory with a complete active space self-consistent field reference function

1992-01-15

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DOI：10.1063/1.462209

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The recently implemented second-order perturbation theory based on a complete active space self-consistent field reference function has been extended by allowing the Fock-type one-electron operator, which defines the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks. The computer implementation is now less straightforward and more computer time will be needed in obtaining the second-order energy. The method is illustrated in a series of calculations on N2, NO, O2, CH3, CH2, and F−.

Second-order perturbation theory with a complete active space self-consistent field reference function

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