English

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 H2_{2} and H42+_{4}^{2+} and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4_{4} 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