• Title of article

    Non-adiabatic couplings by time-dependent density functional theory

  • Author/Authors

    Baer، نويسنده , , Roi، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2002
  • Pages
    5
  • From page
    75
  • To page
    79
  • Abstract
    A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H+H2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2002
  • Journal title
    Chemical Physics Letters
  • Record number

    1782244

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=1782244