Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach.
Change log
Authors
Burton, Hugh GA
Thom, Alex JW
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.
Description
Keywords
physics.chem-ph, physics.chem-ph
Journal Title
J Chem Theory Comput
Conference Name
Journal ISSN
1549-9618
1549-9626
1549-9626
Volume Title
12
Publisher
American Chemical Society (ACS)
Publisher DOI
Sponsorship
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.