• Title of article

    Linear response CC2 triplet excitation energies

  • Author/Authors

    Hald، نويسنده , , Kasper and Hنttig، نويسنده , , Christof and Yeager، نويسنده , , Danny L. and Jّrgensen، نويسنده , , Poul، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2000
  • Pages
    11
  • From page
    291
  • To page
    301
  • Abstract
    We report an atomic integral direct implementation of the approximate coupled-cluster singles and doubles method CC2 for the triplet excitation energies of closed shell molecules. Employing an explicitly spin-coupled triplet excitation space we obtain a compact and efficient formulation which needs approximately the same operation count as required for singlet excitation energies. Compared to a spin orbital based approach this gives a reduction by about a factor of 3. A basis set study employing basis sets with up to 432 functions is presented for the lowest triplet excitations in benzene and the results are compared with other theoretical and experimental results.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2000
  • Journal title
    Chemical Physics Letters
  • Record number

    1771264