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.
|Number of pages||3|
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - Dec 1997|
- relativistic calculations
- spectroscopic constants