Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach
American Chemical Society
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Burton, H., & Thom, A. (2015). Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach. 12 167-173. https://doi.org/10.1021/acs.jctc.5b01005
[Image] 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.
A.J.W.T. thanks the Royal Society for a University Research Fellowship (UF110161), and H.G.A.B. thanks the Royal Society of Chemistry for an Undergraduate Research Bursary.
External DOI: https://doi.org/10.1021/acs.jctc.5b01005
This record's URL: https://www.repository.cam.ac.uk/handle/1810/253092