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Atomic Reference Data for Electronic Structure Calculations, Potassium
Potassium (Key to notation)
19 K [Ar] 4s1
| Energy | 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 -128.411524 | -128.777290 | -128.794320 |
| 2s | -12.839001 | -12.836233 -12.835619 | -12.925726 | -12.927874 |
| 2p | -10.283851 | -10.281051 -10.280487 | -10.353198 -10.247484 | -10.284902 |
| 3s | -1.281897 | -1.279838 -1.278173 | -1.291541 | -1.291669 |
| 3p | -0.693776 | -0.692217 -0.689575 | -0.699110 -0.689160 | -0.692545 |
| 4s | -0.088815 | -0.096201 -0.074380 | -0.089121 | -0.089123 |
19 K+ [Ne] 3s2 3p6
| Energy | 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 -128.642952 | -129.006055 | -129.023072 |
| 2s | -13.066726 | -13.066726 -13.066726 | -13.154174 | -13.156324 |
| 2p | -10.511548 | -10.511548 -10.511548 | -10.581613 -10.475897 | -10.513318 |
| 3s | -1.508080 | -1.508080 -1.508080 | -1.518463 | -1.518596 |
| 3p | -0.918369 | -0.918369 -0.918369 | -0.924457 -0.914422 | -0.917842 |
Created October 15, 2015, Updated August 15, 2025