Holomorphic Hartree-Fock theory: an inherently multireference approach

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${}_2$ and H${}_4^{2+}$ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H${}_4$ 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.

8 pages, 7 figures

Cited by in corpus (1)

• Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems