Comment on “Accurate Relativistic Dirac—Fock and MBPT Calculations on Argon with Basis sets of Contracted Gaussian Functions” by Y. Ishikawa and R. C. Binning Jr

  • K. G. Dyall


Much of the ls correlation comes from terms involving p functions, so that the inner p basis functions are playing a dual rôle. If they are contracted to describe the 2p orbital, the ls correlation will be adversely affected. Have you tried contracting the p functions for the 2p, and then adding an extra tight p function for ls correlation, or, contracting the innermost 3 or 4p functions to 2 functions, one for the 2p orbital, and one for is correlation (by maximizing the radial overlap, for example).



Copyright information

© Springer Science+Business Media New York 1991

Authors and Affiliations

  • K. G. Dyall
    • 1
    • 2
  1. 1.Eloret InstitutePalo AltoUSA
  2. 2.NASA Ames Research CenterMoffett FieldUSA

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