Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 2, Pages 167-175Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20702
Keywords
RI-methods; density-fitting; Hartree-Fock exchange; auxiliary basis set optimization
Categories
Ask authors/readers for more resources
For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange and also Coulomb potentials in Hartree-Fock treatments (RI-JK-HF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to assess the quality of these auxiliary bases. For orbital basis sets of triple zeta valence and quadruple zeta valence quality, errors in total energies arising from the RI-JK approximation are below similar to 1 meV per atom in molecular compounds. Accuracy of RI-JK-approximated HF wave functions is sufficient for being used for post-HF treatments like Moller-Plesset perturbation theory, MP2. Compared to nonapproximated treatments, RI-JK-HF leads to large computational savings for quadruple zeta valence orbital bases and, in case of small to midsize systems, to significant savings for triple zeta valence bases. (C) 2007 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available