A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers of d and f outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding "self-consistent" RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.
| Original language | English |
|---|---|
| Pages (from-to) | 317-321 |
| Number of pages | 5 |
| Journal | Structural Chemistry |
| Volume | 6 |
| Issue number | 4-5 |
| DOIs | |
| State | Published - Aug 1995 |
| Externally published | Yes |
ID: 11883596