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Intracule functional models. IV. Basis set effects

Pearson, Jason K.; Crittenden, Deborah L.; Gill, Peter M. W.


We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and that correlation energies from the dot intracule ansatz are remarkably insensitive to the basis set...[Show more]

CollectionsANU Research Publications
Date published: 2009-04-24
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3122422


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