Gareth W Richings

Johannes Gutenberg-Universität Mainz, Mainz, Rhineland-Palatinate, Germany

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Publications (1)2.95 Total impact

  • Andreas Köhn · Gareth W Richings · David P Tew ·
    [Show abstract] [Hide abstract]
    ABSTRACT: An implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 using a single Slater-type geminal has been obtained with the aid of automated term generation and evaluation techniques. In contrast to a previously reported computer code [T. Shiozaki et al., J. Chem. Phys. 129, 071101 (2008)], our implementation features a reduced dependence on the auxiliary basis set due to the use of a reformulated evaluation of the so-called Z-intermediate rather than straight forward insertion of an auxiliary basis expansion, which allows an unambiguous comparison to more approximate CCSD-F12 models. First benchmark results for total correlation energies and reaction energies indicate an excellent performance of the much cheaper CCSD(F12) model.
    The Journal of Chemical Physics 12/2008; 129(20):201103. DOI:10.1063/1.3028546 · 2.95 Impact Factor

Publication Stats

47 Citations
2.95 Total Impact Points


  • 2008
    • Johannes Gutenberg-Universität Mainz
      • Institute of Physical Chemistry
      Mainz, Rhineland-Palatinate, Germany