• Title of article

    Hartree–Fock geometry optimisation of periodic systems with the Crystal code

  • Author/Authors

    Civalleri، نويسنده , , B. and DʹArco، نويسنده , , Ph. and Orlando، نويسنده , , R. and Saunders، نويسنده , , V.R and Dovesi، نويسنده , , R.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2001
  • Pages
    8
  • From page
    131
  • To page
    138
  • Abstract
    Results are reported on the geometry optimisation of periodic systems with the Hartree–Fock analytical gradients recently implemented in the Crystal code. Application to the structure optimisation of molecules, polymers, slabs and crystals is presented.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2001
  • Journal title
    Chemical Physics Letters
  • Record number

    1778283

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=1778283