title: 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 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.
authors.affiliation: University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Hugh G A
authors.initials: HG
authors.lastname: Burton
authors.affiliation: University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Alex J W
authors.initials: AJ
authors.lastname: Thom