|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Argon; Ar [Ne] 3s2 3p6 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -525.946195 | -525.946195 | -527.519049 | -527.516861 |
| Ekin | 524.969812 | 524.969812 | 529.722274 | 529.289796 |
| Ecoul | 231.458124 | 231.458124 | 232.084684 | 232.039165 |
| Eenuc | -1253.131982 | -1253.131982 | -1260.276935 | -1259.804890 |
| Exc | -29.242149 | -29.242149 | -29.049073 | -29.040931 |
| 1s | -113.800134 | -113.800134 | -114.077082 | -114.090739 |
| -113.800134 | ||||
| 2s | -10.794172 | -10.794172 | -10.860926 | -10.862548 |
| -10.794172 | ||||
| 2p | -8.443439 | -8.443439 | -8.496195 | -8.443407 |
| -8.443439 | -8.414503 | |||
| 3s | -0.883384 | -0.883384 | -0.890597 | -0.890665 |
| -0.883384 | ||||
| 3p | -0.382330 | -0.382330 | -0.386117 | -0.381755 |
| -0.382330 | -0.379536 | |||
| Argon; Ar+ [Ne] 3s2 3p5 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -525.351708 | -525.360439 | -526.925158 | -526.922988 |
| Ekin | 524.405209 | 524.415343 | 529.159434 | 528.726456 |
| Ecoul | 222.915201 | 222.931863 | 223.540133 | 223.494144 |
| Eenuc | -1243.839462 | -1243.864822 | -1250.984964 | -1250.512001 |
| Exc | -28.832655 | -28.842824 | -28.639761 | -28.631587 |
| 1s | -114.320786 | -114.323636 | -114.597712 | -114.611399 |
| -114.315081 | ||||
| 2s | -11.303467 | -11.306779 | -11.370318 | -11.371966 |
| -11.297743 | ||||
| 2p | -8.954227 | -8.958583 | -9.007099 | -8.954282 |
| -8.947394 | -8.925325 | |||
| 3s | -1.337427 | -1.355033 | -1.345128 | -1.345230 |
| -1.317092 | ||||
| 3p | -0.816635 | -0.832895 | -0.821030 | -0.816132 |
| -0.797921 | -0.813594 | |||