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The nature of electron correlation in a dissociating bond

Hollett, Joshua W.; McKemmish, Laura K.; Gill, Peter M. W.


We have constructed the unrestricted Hartree-Fock (UHF), restricted Hartree-Fock (RHF), and full configuration interaction (FCI) position and momentum intracules and holes for H···H at bond lengths R from 1 to 10 bohrs. We trace the recently discovered inversion of the UHF position hole at intermediate R to over-localization of the spin-orbitals, and support this by a correlation energy component analysis. The RHF and UHF momentum holes are found to be more complicated; however their features...[Show more]

CollectionsANU Research Publications
Date published: 2011-06-10
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3599937


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