|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Carbon; C [He] 2s2 2p2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -37.425749 | -37.470031 | -37.434171 | -37.434170 |
| Ekin | 37.190391 | 37.242662 | 37.215681 | 37.213317 |
| Ecoul | 17.627997 | 17.722784 | 17.632308 | 17.631889 |
| Eenuc | -87.515412 | -87.646436 | -87.559852 | -87.557199 |
| Exc | -4.728724 | -4.789041 | -4.722308 | -4.722177 |
| 1s | -9.947718 | -9.940546 | -9.945976 | -9.946149 |
| -9.905802 | ||||
| 2s | -0.500866 | -0.531276 | -0.501081 | -0.501090 |
| -0.435066 | ||||
| 2p | -0.199186 | -0.227557 | -0.199322 | -0.199111 |
| -0.139285 | -0.198996 | |||
| Carbon; C+ [He] 2s2 2p1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -37.021849 | -37.037413 | -37.030361 | -37.030361 |
| Ekin | 36.812417 | 36.830755 | 36.837978 | 36.835503 |
| Ecoul | 14.910519 | 14.932095 | 14.914881 | 14.914418 |
| Eenuc | -84.338374 | -84.374377 | -84.383235 | -84.380441 |
| Exc | -4.406410 | -4.425885 | -4.399984 | -4.399841 |
| 1s | -10.499920 | -10.504710 | -10.498106 | -10.498293 |
| -10.481542 | ||||
| 2s | -0.940540 | -0.966338 | -0.940794 | -0.940809 |
| -0.903837 | ||||
| 2p | -0.629402 | -0.655300 | -0.629601 | -0.629324 |
| -0.592747 | -0.629165 | |||