TY - JOUR
T1 - Intracule functional models. IV. Basis set effects
AU - Pearson, Jason K.
AU - Crittenden, Deborah L.
AU - Gill, Peter M.W.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=65149084020&partnerID=8YFLogxK
U2 - 10.1063/1.3122422
DO - 10.1063/1.3122422
M3 - Article
SN - 0021-9606
VL - 130
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164110
ER -