• Title of article

    Gaussian basis sets of 5 zeta valence quality for correlated wave functions

  • Author/Authors

    Jorge، نويسنده , , F.E. and Sagrillo، نويسنده , , P.S. and de Oliveira، نويسنده , , A.R.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2006
  • Pages
    6
  • From page
    558
  • To page
    563
  • Abstract
    Contracted Gaussian basis set of 5 zeta valence quality plus polarization functions for the atoms from H to Ar are presented. We assess the performance of the basis set comparing total HF and second order correlation energies of a sample of diatomic molecules with results obtained numerically or using basis sets reported in the literature. By fitting the directly calculated values through an extrapolation scheme, estimates of the complete basis set limits for second order correlation energy have been obtained. In addition, using some correlated methods, dissociation energies are evaluated and compared with experimental data.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2006
  • Journal title
    Chemical Physics Letters
  • Record number

    1920889