Title
Computational considerations in solving the many electron problem for molecular systems
Document Type
Article
Publication Date
1-1-1986
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. © 1986.
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