• Title of article

    A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal

  • Author/Authors

    Ten-no، نويسنده , , Seiichiro، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2000
  • Pages
    6
  • From page
    169
  • To page
    174
  • Abstract
    We develop a feasible transcorrelated method for accelerating the convergence of reproducing the dynamic correlation effects with the size of one-electron basis. The effective Hamiltonian is parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances in terms of a frozen Gaussian geminal. The geminal is chosen to be independent of the position and orientation of pair-electrons. The extra part of the transcorrelated Hamiltonian is also short-ranged, size-consistent, and universal to the states of interest. We preliminarily applied the method to the single-reference many body perturbation theory with some pilot calculations.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2000
  • Journal title
    Chemical Physics Letters
  • Record number

    1773703