• Title of article

    Passing the several billion limit in FCI calculations on a mini-computer. A norm-consistent zero CI threshold estimate within the dynamic CI approach

  • Author/Authors

    Mitrushenkov، نويسنده , , Alexander O. and Dmitriev، نويسنده , , Yuri Yu.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    4
  • From page
    410
  • To page
    413
  • Abstract
    An efficient procedure for the energy estimate in the zero CI threshold limit is suggested within the dynamic CI approach. The procedure gives accurate estimates of full-CI energies. It is illustrated by numerical examples for some large scale full-CI problems including 7.2 billion determinants calculations for the H2O molecule.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1773171