Repository logo
 

Holomorphic Hartree-Fock Theory and Configuration Interaction.


Change log

Authors

Hiscock, Hamish G 
Thom, Alex JW 

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.

Description

Keywords

physics.chem-ph, physics.chem-ph

Journal Title

J Chem Theory Comput

Conference Name

Journal ISSN

1549-9618
1549-9626

Volume Title

10

Publisher

American Chemical Society (ACS)
Sponsorship
AJWT thanks the Royal Society for a University Research Fellowship and summer project funding for HGH.