| Atomic Reference Data for Electronic Structure Calculations |
|
| Germanium; Ge [Ar] 3d10 4s2 4p2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2073.807332 |
-2073.829860 |
-2094.057595 |
-2093.959277 |
| Ekin |
2071.782093 |
2071.810411 |
2133.772372 |
2127.263869 |
| Ecoul |
895.945638 |
896.161607 |
901.819920 |
901.341795 |
| Eenuc |
-4965.789424 |
-4966.025799 |
-5055.066254 |
-5048.045180 |
| Exc |
-75.745640 |
-75.776078 |
-74.583632 |
-74.519761 |
|
| 1s |
-396.292991 |
-396.286773 |
-400.679718 |
-400.803613 |
|
|
|
-396.284458 |
|
|
|
| 2s |
-49.055282 |
-49.048574 |
-50.187321 |
-50.207818 |
|
|
|
-49.047574 |
|
|
|
| 2p |
-43.720129 |
-43.713794 |
-44.730430 |
-43.966297 |
|
|
|
-43.711998 |
-43.567264 |
|
|
| 3s |
-5.961472 |
-5.955859 |
-6.147224 |
-6.149280 |
|
|
|
-5.953137 |
|
|
|
| 3p |
-4.194822 |
-4.189493 |
-4.339944 |
-4.235425 |
|
|
|
-4.186209 |
-4.182988 |
|
|
| 3d |
-1.117316 |
-1.113417 |
-1.100605 |
-1.087994 |
|
|
|
-1.107268 |
-1.079068 |
|
|
| 4s |
-0.426523 |
-0.442567 |
-0.438118 |
-0.438208 |
|
|
|
-0.395513 |
|
|
|
| 4p |
-0.149882 |
-0.165716 |
-0.153561 |
-0.148755 |
|
|
|
-0.120492 |
-0.146434 |
|
|
| Germanium; Ge+ [Ar] 3d10 4s2 4p1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2073.525877 |
-2073.533337 |
-2093.777063 |
-2093.678830 |
| Ekin |
2071.520973 |
2071.530367 |
2133.513969 |
2127.004816 |
| Ecoul |
885.543646 |
885.590042 |
891.398175 |
890.920053 |
| Eenuc |
-4955.073535 |
-4955.127451 |
-5044.333997 |
-5037.312348 |
| Exc |
-75.516961 |
-75.526295 |
-74.355209 |
-74.291351 |
|
| 1s |
-396.629338 |
-396.628420 |
-401.016606 |
-401.140497 |
|
|
|
-396.626931 |
|
|
|
| 2s |
-49.388690 |
-49.387396 |
-50.521268 |
-50.541761 |
|
|
|
-49.386742 |
|
|
|
| 2p |
-44.053954 |
-44.052908 |
-45.064832 |
-44.300660 |
|
|
|
-44.051745 |
-43.901617 |
|
|
| 3s |
-6.294617 |
-6.293976 |
-6.480943 |
-6.482999 |
|
|
|
-6.292209 |
|
|
|
| 3p |
-4.527944 |
-4.527487 |
-4.673656 |
-4.569137 |
|
|
|
-4.525355 |
-4.516697 |
|
|
| 3d |
-1.449573 |
-1.450017 |
-1.433445 |
-1.420815 |
|
|
|
-1.446063 |
-1.411873 |
|
|
| 4s |
-0.725841 |
-0.738641 |
-0.739201 |
-0.739310 |
|
|
|
-0.708866 |
|
|
|
| 4p |
-0.422156 |
-0.435002 |
-0.427705 |
-0.421476 |
|
|
|
-0.404962 |
-0.418425 |
|
|
