• Title of article

    Explicitly correlated R12 coupled cluster calculations for open shell systems

  • Author/Authors

    Noga، نويسنده , , Jozef and Valiron، نويسنده , , Pierre، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2000
  • Pages
    9
  • From page
    166
  • To page
    174
  • Abstract
    Explicitly correlated coupled cluster R12 (CC-R12) calculations for open shell systems are reported for the first time. We have implemented a single reference UHF based CC-R12 at the level of single and double excitations (CCSD-R12). Illustrative results for first row atoms and their anions are shown, together with electron affinities. We have turned our attention to convergence properties toward the basis set limit using various modifications of the `standard approximationʹ. It is shown that for the vast majority of calculations one can skip some of the computationally demanding terms, basically without loss of accuracy.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2000
  • Journal title
    Chemical Physics Letters
  • Record number

    1772365