• Title of article

    Implementation of the CCSD(T)(F12) method using numerical quadratures

  • Author/Authors

    P. A. Bokhan، نويسنده , , Denis and Bernadotte، نويسنده , , Stephan and Ten-no، نويسنده , , Seiichiro، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2009
  • Pages
    5
  • From page
    214
  • To page
    218
  • Abstract
    We implemented the linear explicitly correlated coupled-cluster singles and doubles with perturbative triples method, using cusp conditions along with the hybrid numerical quadrature (QD) and the resolution of the identity (RI) approach. Furthermore, we outline the connection of this method with many-body perturbation theory. Numerical results obtained with the QD/RI-based method show a faster convergence towards the basis set limit than the corresponding RI-based method. We performed benchmark calculations for a set of 13 chemical reactions.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2009
  • Journal title
    Chemical Physics Letters
  • Record number

    1925756