• Title of article

    A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions

  • Author/Authors

    Kollwitz، نويسنده , , Markus and Gauss، نويسنده , , Jürgen، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1996
  • Pages
    8
  • From page
    639
  • To page
    646
  • Abstract
    A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H9+) and anthracenium cation (C14H11+) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction of NMR chemical shifts in larger molecules.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1996
  • Journal title
    Chemical Physics Letters
  • Record number

    1778508

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=1778508