• Title of article

    On the accuracy of pseudopotentials designed for QMC calculations on molecules of the first row atoms

  • Author/Authors

    Fracchia، نويسنده , , F. and Amovilli، نويسنده , , C.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2012
  • Pages
    6
  • From page
    20
  • To page
    25
  • Abstract
    We report atomization energy differences between different sets of data obtained from accurate CCSD (T) calculations for diatomic molecules of first row atoms. We analyze in details the errors due to the use of pseudopotentials at various interatomic distances. Three different types of pseudopotential, specifically designed for Quantum Monte Carlo calculations, are considered.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2012
  • Journal title
    Chemical Physics Letters
  • Record number

    1932458