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Updated: Mar 30, 2026

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Published on: May 27, 2020
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
Hugh G A Burton1, Alex J W Thom1
1University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
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 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 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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