Perturbation-theory method of calculating the energies and excitation energies of atomic, molecular, and solid-state systems

Document Type

Article

Publication Date

1-1-1986

Abstract

We investigate a general, approximate method for solving the many-electron Schrödinger equation for a molecule or a molecular fragment representing a solid. The method chosen is the unrestricted Hartree-Fock method augmented by a size-consistent many-body perturbation-theory correction. For simplicity, a single-reference development is presented. The extension to multireference formalisms is straightforward if tedious. A few sample results are obtained to illustrate the potential of the method. © 1986 The American Physical Society.

Publication Title

Physical Review B

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