Computational considerations in solving the many electron problem for molecular systems
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. © 1986.
Applied Mathematics and Computation
Computational considerations in solving the many electron problem for molecular systems.
Applied Mathematics and Computation,
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