• Title of article

    Dynamic polarizability calculation with fragment molecular orbital scheme

  • Author/Authors

    Mochizuki، نويسنده , , Yuji and Ishikawa، نويسنده , , Takeshi and Tanaka، نويسنده , , Kiyoshi and Tokiwa، نويسنده , , Hiroaki and Nakano، نويسنده , , Tatsuya and Tanaka، نويسنده , , Shigenori، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2006
  • Pages
    5
  • From page
    418
  • To page
    422
  • Abstract
    We have developed a linear response module to evaluate the dynamic polarizability, by accepting the fragment molecular orbital (FMO) scheme proposed by Kitaura. The module is parallelized in an integral-driven fashion with atomic-orbital indices in a local version of abinit-mp program. The error caused by fragmentation was checked through test calculations on the water pentamer and the glycine pentamer. The error is shown to be small even under nonzero frequency, indicating the potential applicability of the FMO-based polarizability evaluation for large molecules.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2006
  • Journal title
    Chemical Physics Letters
  • Record number

    1917412