title: Holomorphic Hartree-Fock Theory and Configuration Interaction.
abstract: We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, called Holomorphic Hartree-Fock theory, where we modify the self-consistent field (SCF) equations to avoid disappearance of the solutions. We use these solutions as a basis for a nonorthogonal configuration interaction to produce a smooth binding curve over a complete range of geometries.
authors.affiliation: University Chemical Laboratory , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Hamish G
authors.initials: HG
authors.lastname: Hiscock
authors.affiliation: University Chemical Laboratory , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Alex J W
authors.initials: AJ
authors.lastname: Thom