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
Recommended Citation
Goalwin, P.,
&
Kunz, A.
(1986).
Perturbation-theory method of calculating the energies and excitation energies of atomic, molecular, and solid-state systems.
Physical Review B,
34(4), 2140-2146.
http://doi.org/10.1103/PhysRevB.34.2140
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/9988
