• Title of article

    A universal basis set to be used along with pseudopotentials

  • Author/Authors

    Giordan، نويسنده , , Marcelo and Custodio، نويسنده , , Rogério and Morgon، نويسنده , , Nelson H.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1997
  • Pages
    7
  • From page
    396
  • To page
    402
  • Abstract
    Universal basis sets from all-electron calculations can be adapted to be used along with pseudopotentials by the generator coordinate method (GCM). Calculations carriedout with Hay and Wadt or Steven, Bash and Krauss pseudopontentials along with a universal basis set are in agreement with all-electron calculations and also with improved basis sets specially developed to be used with pseudopotential. The support provided by GCM allows a simple procedure to enlarge or reduce the size of the universal basis set as well as a systematic procedure to include polarization functions.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1997
  • Journal title
    Chemical Physics Letters
  • Record number

    1771700