Intracule Functional Models. IV. Basis set effects (2009)
Type of ContentJournal Article
- Science: Journal Articles 
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 2mEh for all basis sets tested. © 2009 American Institute of Physics.
CitationPearson JK, Crittenden DL, Gill PMW (2009). Intracule Functional Models. IV. Basis set effects. Journal of Chemical Physics. 130(16). 7pp-.
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ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
51 - Physical sciences::5102 - Atomic, molecular and optical physics::510201 - Atomic and molecular physics
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