Holomorphic Hartree-Fock Theory and Configuration Interaction
Chemical Physics
2016-01-12 v1
Abstract
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations to avoid disappearance of the solutions. We use these solutions as a basis for a non-orthogonal Configuration Interaction to produce a smooth binding curve over a complete range of geometries.
Keywords
Cite
@article{arxiv.1406.2457,
title = {Holomorphic Hartree-Fock Theory and Configuration Interaction},
author = {Hamish G. Hiscock and Alex J. W. Thom},
journal= {arXiv preprint arXiv:1406.2457},
year = {2016}
}