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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

Abstract

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).

Keywords

Basis Function Plasma Physics GAUSSIAN Function Palo Alto Dual Role 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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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