|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Potassium; K [Ar] 4s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -598.200590 | -598.206032 | -600.211193 | -600.208027 |
| Ekin | 597.172130 | 597.179968 | 603.251432 | 602.687891 |
| Ecoul | 257.381524 | 257.437000 | 258.181811 | 258.123548 |
| Eenuc | -1421.104115 | -1421.164934 | -1430.221810 | -1429.606938 |
| Exc | -31.650129 | -31.658067 | -31.422626 | -31.412527 |
| 1s | -128.414957 | -128.412121 | -128.777290 | -128.794320 |
| -128.411524 | ||||
| 2s | -12.839001 | -12.836233 | -12.925726 | -12.927874 |
| -12.835619 | ||||
| 2p | -10.283851 | -10.281051 | -10.353198 | -10.284902 |
| -10.280487 | -10.247484 | |||
| 3s | -1.281897 | -1.279838 | -1.291541 | -1.291669 |
| -1.278173 | ||||
| 3p | -0.693776 | -0.692217 | -0.699110 | -0.692545 |
| -0.689575 | -0.689160 | |||
| 4s | -0.088815 | -0.096201 | -0.089121 | -0.089123 |
| -0.074380 | ||||
| Potassium; K+ [Ne] 3s2 3p6 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -598.039506 | -598.039506 | -600.049489 | -600.046323 |
| Ekin | 597.022039 | 597.022039 | 603.099500 | 602.536600 |
| Ecoul | 253.198619 | 253.198619 | 253.985580 | 253.927277 |
| Eenuc | -1416.720316 | -1416.720316 | -1425.822605 | -1425.208322 |
| Exc | -31.539848 | -31.539848 | -31.311963 | -31.301877 |
| 1s | -128.642952 | -128.642952 | -129.006055 | -129.023072 |
| -128.642952 | ||||
| 2s | -13.066726 | -13.066726 | -13.154174 | -13.156324 |
| -13.066726 | ||||
| 2p | -10.511548 | -10.511548 | -10.581613 | -10.513318 |
| -10.511548 | -10.475897 | |||
| 3s | -1.508080 | -1.508080 | -1.518463 | -1.518596 |
| -1.508080 | ||||
| 3p | -0.918369 | -0.918369 | -0.924457 | -0.917842 |
| -0.918369 | -0.914422 | |||