Holomorphic Hartree-Fock theory: an inherently multireference approach
Chemical Physics
2015-11-20 v2
Abstract
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H and H and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangular geometries and show them to produce energies in good agreement with Full Configuration Interaction.
Keywords
Cite
@article{arxiv.1509.01179,
title = {Holomorphic Hartree-Fock theory: an inherently multireference approach},
author = {Hugh G. A. Burton and Alex J. W. Thom},
journal= {arXiv preprint arXiv:1509.01179},
year = {2015}
}
Comments
8 pages, 7 figures