Holomorphic Hartree-Fock theory: an inherently multireference approach

Hugh G. A. Burton; Alex J. W. Thom

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arXiv · 1509.01179

Holomorphic Hartree-Fock theory: an inherently multireference approach

Hugh G. A. Burton·Alex J. W. Thom

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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.

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Hugh G. A. Burton, Alex J. W. Thom. 2015-09-03. Holomorphic Hartree-Fock theory: an inherently multireference approach. https://arxiv.org/abs/1509.01179

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