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.
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Received: 28 July 1997 / Accepted: 5 August 1997
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Visscher, L. Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction. Theor Chem Acc 98, 68–70 (1997). https://doi.org/10.1007/s002140050280
- Key words: Relativistic calculations
- Spectroscopic constants