• Title of article

    Gaussian-2 theory as a linear system

  • Author/Authors

    Brand، نويسنده , , Holmann V. Brand، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2008
  • Pages
    4
  • From page
    272
  • To page
    275
  • Abstract
    We present a procedure for scaling the additive energy terms in the Gaussian-2 (G2) theory by solving a linear system of equations Ax = b using matrix algebra. Our procedure reduces the average absolute deviation (AAD) from 1.20 kcal/mol of the original G2 theory to 0.94 kcal/mol with respect to the G2/91 test set of 125 energies of first-and second-row compounds.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2008
  • Journal title
    Chemical Physics Letters
  • Record number

    1924286