Computational considerations in solving the many electron problem for molecular systems
Document Type
Article
Publication Date
9-1986
Department
Department of Physics
Abstract
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.
Publication Title
Applied Mathematics and Computation
Recommended Citation
Kunz, A.
(1986).
Computational considerations in solving the many electron problem for molecular systems.
Applied Mathematics and Computation,
20(1-2), 23-33.
http://doi.org/10.1016/0096-3003(86)90120-7
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5564