Computational considerations in solving the many electron problem for molecular systems

摘要

In this manuscript, one investigates a general, approximate method for solving the many electron Schrodinger 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. In this manuscript, a single reference function is used for simplicity. The extension to multireference formalisms is straight forward if tedious. Computational considerations are discussed and a few sample results obtained to illustrate the potential of the method.