Hartree–Fock exchange fitting basis sets for H to Rn

Authors

  • Florian Weigend

    Corresponding author
    1. Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany
    • Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany
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  • All RI-JK auxiliary basis sets presented here are available as supplementary material to this work, as well as all Cartesian coordinates of the molecular test set and all data used for the statistical evaluation in the present work. Auxiliary basis sets will also be available via internet in near future

Abstract

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 ∼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 Møller–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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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