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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


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