• Title of article

    On the parameterization of the local correlation functional. What is Becke-3-LYP?

  • Author/Authors

    Hertwig، نويسنده , , Roland H. and Koch، نويسنده , , Wolfram، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1997
  • Pages
    7
  • From page
    345
  • To page
    351
  • Abstract
    It was found that the results of B3LYP calculations are not consistent throughout different implementations of this HF/DFT hybrid functional. The origin of this discrepancy lies in the two different formulations of the VWN local correlation functional, and it depends on the program which one is incorporated in the B3LYP functional. A comparison between the two different flavors of the VWN local correlation functional is made and the question as to which one is more accurate is addressed.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1997
  • Journal title
    Chemical Physics Letters
  • Record number

    1780326