Db. Chesnut et Efc. Byrd, ACCURATE ESTIMATION OF CORRELATION ENERGIES USING LOCALLY DENSE BASIS-SETS, Journal of computational chemistry, 17(12), 1996, pp. 1431-1443
Locally dense basis sets using the mixed 6-311G(d, p)/3-21G basis can
be used to reproduce total energies and correlation energies after emp
irical adjustment to 2-4 kcal/mol for a variety of small and medium si
ze molecules containing hydrogen, carbon, and oxygen. Post-Hartree-Foc
k methods can be calculated faster by this method by factors of 2-3, i
n general, and higher in the presence of high molecular symmetry; dens
ity functional approaches take longer and are impractical in the local
ly dense basis set approach. It is shown that the correlation energy i
n two of the better characterized density functional approaches is gen
erally significantly larger than that of the post-Hartree-Fock treatme
nts studied here and appears to be insensitive to the basis set employ
ed. (C) 1996 by John Wiley & Sons, Inc.