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

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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.
Original languageEnglish
Pages (from-to)68-70
Number of pages3
JournalTheoretical Chemistry Accounts
Volume98
Issue number2-3
Publication statusPublished - Dec 1997
Externally publishedYes

Keywords

  • relativistic calculations
  • spectroscopic constants

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