Intracule functional models. IV. Basis set effects.
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.
Pearson
Jason K
JK
Research School of Chemistry, Australian National University, ACT 0200, Australia.
Crittenden
Deborah L
DL
Gill
Peter M W
PM