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 language | English |
|---|---|
| Pages (from-to) | 68-70 |
| Number of pages | 3 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 98 |
| Issue number | 2-3 |
| Publication status | Published - Dec 1997 |
| Externally published | Yes |
Keywords
- relativistic calculations
- spectroscopic constants