|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Hydrogen; H 1s | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -0.445671 | -0.478671 | -0.445668 | -0.445668 |
| Ekin | 0.425027 | 0.466643 | 0.425020 | 0.425020 |
| Ecoul | 0.282827 | 0.298377 | 0.282824 | 0.282824 |
| Eenuc | -0.920999 | -0.965619 | -0.920997 | -0.920996 |
| Exc | -0.232525 | -0.278072 | -0.232516 | -0.232515 |
| 1s | -0.233471 | -0.268975 | -0.233463 | -0.233463 |
| -0.100175 | ||||