• Title of article

    Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

  • Author/Authors

    Rossi، نويسنده , , Ivan and Truhlar، نويسنده , , Donald G، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    7
  • From page
    64
  • To page
    70
  • Abstract
    We test the scaling-all-correlation (SAC) method with Mّller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1772795