Skip navigation
Skip navigation

Communication: Hartree-Fock description of excited states of H₂

Barca, Giuseppe Maria Junior; Gilbert, Andrew T. B.; Gill, Peter M. W.


Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular systems. However, with the advent of numerical techniques for locating higher solutions of the self-consistent field equations, it is now possible to examine the extent to which such mean-field solutions are useful approximations to electronic excited states. In this Communication, we use the maximum overlap method to locate 11 low-energy solutions of the HF equation for the H2 molecule and we find...[Show more]

CollectionsANU Research Publications
Date published: 2014-09-19
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4896182


File Description SizeFormat Image
01_Barca_Communication:_Hartree-Fock_2014.pdfPublished Version674.48 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator