Intracule functional models. IV. Basis set effects
Date
2009-04-24
Authors
Pearson, Jason K.
Crittenden, Deborah L.
Gill, Peter M. W.
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American Institute of Physics (AIP)
Abstract
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 quality. Mean absolute errors in correlation energies across the G1 data set agree to within 2 mE(h) for all basis sets tested.
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Keywords: Basis set effects; Basis sets; Correlation energies; Data sets; Functional models; Mean absolute errors; Molecular systems; Unrestricted Hartree-Fock; Molecular orbitals; Three dimensional
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The Journal of Chemical Physics
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