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Theoretical Chemistry Accounts

, Volume 98, Issue 2–3, pp 68–70 | Cite as

Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction

  • Lucas Visscher
Article

Abstract.

A simple point-charge model is used to correct molecular four-component Dirac-Coulomb calculations which neglect two-electron integrals over the small components of the wave function. The calculated valence properties show no degeneration relative to the full calculation, while a speed-up factor of 3 is obtained.

Key words: Relativistic calculations Spectroscopic constants 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Lucas Visscher
    • 1
  1. 1.Department of Chemistry, Odense University, Campusvej 55, DK-5230 Odense M, DenmarkDK

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