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Molecular results for the Hartree-Fock-Wigner model

Fondermann, Rebecca; Hanrath, Michael; Dolg, Michael; O'Neill, Darragh P


Results of the Hartree-Fock-Wigner model for He2 and LiH using an atomic and a molecular parameterization of the correlation kernel are presented and interpreted in terms of Wigner intracules. The purely atomic parameterization turns out to be insufficient for molecules and is replaced by a fit along the potential curve on a per-molecule basis. It is argued that the remaining shortcomings partly result from the restriction of the currently used correlation function to be symmetric in relative...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2005.07.090


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