• Title of article

    Gaussian basis sets with the cusp condition

  • Author/Authors

    Pachucki، نويسنده , , Krzysztof and Komasa، نويسنده , , Jacek، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2004
  • Pages
    3
  • From page
    209
  • To page
    211
  • Abstract
    We demonstrate the applicability of correlated Gaussian functions with terms linear in the interparticle distance using the helium atom as an example. Hamiltonian matrix elements can be integrated analytically for atoms with an arbitrary number of electrons in terms of inverse trigonometric and dilogarithmic functions. This allows a full optimization of exponents through minimization of the nonrelativistic binding energy. In the new basis energy convergence is faster compared to that observed for regular correlated Gaussian functions. In addition, the cusp condition can be fulfilled to a high degree of precision.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2004
  • Journal title
    Chemical Physics Letters
  • Record number

    1784155