• Title of article

    Extrapolating potential energy surfaces by scaling electron correlation at a single geometry

  • Author/Authors

    Varandas، نويسنده , , A.J.C. and Piecuch، نويسنده , , P.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2006
  • Pages
    6
  • From page
    448
  • To page
    453
  • Abstract
    It is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2006
  • Journal title
    Chemical Physics Letters
  • Record number

    1920541