Intracule Functional Models. IV. Basis set effects

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
AIP Publishing
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2009
Authors
Pearson JK
Gill PMW
Crittenden, Deborah
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 2mEh for all basis sets tested. © 2009 American Institute of Physics.

Description
Citation
Pearson JK, Crittenden DL, Gill PMW (2009). Intracule Functional Models. IV. Basis set effects. Journal of Chemical Physics. 130(16). 7pp-.
Keywords
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
Fields of Research::51 - Physical sciences::5102 - Atomic, molecular and optical physics::510201 - Atomic and molecular physics
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