|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Magnesium; Mg [Ne] 3s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -199.139406 | -199.139406 | -199.382965 | -199.382839 |
| Ekin | 198.541505 | 198.541505 | 199.274807 | 199.215426 |
| Ecoul | 95.673290 | 95.673290 | 95.784470 | 95.777042 |
| Eenuc | -477.899149 | -477.899149 | -479.041925 | -478.976612 |
| Exc | -15.455051 | -15.455051 | -15.400316 | -15.398695 |
| 1s | -45.973167 | -45.973167 | -46.002462 | -46.005065 |
| -45.973167 | ||||
| 2s | -2.903746 | -2.903746 | -2.911524 | -2.911715 |
| -2.903746 | ||||
| 2p | -1.718970 | -1.718970 | -1.724109 | -1.717249 |
| -1.718970 | -1.713521 | |||
| 3s | -0.175427 | -0.175427 | -0.175630 | -0.175634 |
| -0.175427 | ||||
| Magnesium; Mg+ [Ne] 3s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -198.843406 | -198.855669 | -199.086609 | -199.086483 |
| Ekin | 198.263199 | 198.279811 | 198.995445 | 198.936460 |
| Ecoul | 91.895741 | 91.933092 | 92.002402 | 91.994997 |
| Eenuc | -473.740438 | -473.791357 | -474.877417 | -474.812511 |
| Exc | -15.261908 | -15.277214 | -15.207038 | -15.205429 |
| 1s | -46.312649 | -46.310363 | -46.342401 | -46.344989 |
| -46.306945 | ||||
| 2s | -3.238150 | -3.237123 | -3.246338 | -3.246530 |
| -3.232242 | ||||
| 2p | -2.052878 | -2.052174 | -2.058429 | -2.051547 |
| -2.046489 | -2.047806 | |||
| 3s | -0.422702 | -0.440366 | -0.423225 | -0.423234 |
| -0.388421 | ||||