| Atomic Reference Data for Electronic Structure Calculations |
|
| Promethium; Pm [Xe] 4f5 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-9651.484134 |
-9651.636319 |
-10003.863756 |
-9997.413383 |
| Ekin |
9647.133137 |
9647.298194 |
10783.616266 |
10630.514309 |
| Ecoul |
3806.516511 |
3807.735378 |
3889.128004 |
3880.708012 |
| Eenuc |
-22890.942295 |
-22892.288824 |
-24470.563306 |
-24303.174656 |
| Exc |
-214.191488 |
-214.381068 |
-206.044719 |
-205.461048 |
|
| 1s |
-1562.980284 |
-1562.957718 |
-1642.605146 |
-1644.303545 |
|
|
|
-1562.957717 |
|
|
|
| 2s |
-245.970548 |
-245.947297 |
-267.311711 |
-267.697674 |
|
|
|
-245.944487 |
|
|
|
| 2p |
-233.455114 |
-233.431709 |
-253.430803 |
-239.447431 |
|
|
|
-233.430053 |
-233.064205 |
|
|
| 3s |
-53.429311 |
-53.436081 |
-58.303761 |
-58.387642 |
|
|
|
-53.366937 |
|
|
|
| 3p |
-47.921132 |
-47.925312 |
-52.298933 |
-49.485002 |
|
|
|
-47.861671 |
-48.201620 |
|
|
| 3d |
-37.625433 |
-37.621911 |
-37.683353 |
-37.207597 |
|
|
|
-37.574516 |
-36.790639 |
|
|
| 4s |
-10.422756 |
-10.469433 |
-11.572384 |
-11.588854 |
|
|
|
-10.326580 |
|
|
|
| 4p |
-8.320495 |
-8.367273 |
-9.281403 |
-8.658468 |
|
|
|
-8.225010 |
-8.380878 |
|
|
| 4d |
-4.596822 |
-4.643721 |
-4.593961 |
-4.504790 |
|
|
|
-4.503197 |
-4.433248 |
|
|
| 4f |
-0.200159 |
-0.242988 |
-0.100204 |
-0.090438 |
|
|
|
-0.121765 |
-0.082819 |
|
|
| 5s |
-1.372265 |
-1.399612 |
-1.534848 |
-1.537165 |
|
|
|
-1.329513 |
|
|
|
| 5p |
-0.817702 |
-0.839798 |
-0.919260 |
-0.834715 |
|
|
|
-0.784108 |
-0.798363 |
|
|
| 6s |
-0.127053 |
-0.129575 |
-0.134772 |
-0.134788 |
|
|
|
-0.123824 |
|
|
|
| Promethium; Pm+ [Xe] 4f5 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-9651.273635 |
-9651.436376 |
-10003.641213 |
-9997.190870 |
| Ekin |
9646.936723 |
9647.115329 |
10783.377918 |
10630.290532 |
| Ecoul |
3793.352109 |
3794.652257 |
3875.658397 |
3867.227788 |
| Eenuc |
-22877.512905 |
-22878.954437 |
-24456.775297 |
-24289.390719 |
| Exc |
-214.049562 |
-214.249525 |
-205.902232 |
-205.318472 |
|
| 1s |
-1563.199510 |
-1563.175654 |
-1642.829847 |
-1644.528283 |
|
|
|
-1563.175313 |
|
|
|
| 2s |
-246.189114 |
-246.164772 |
-267.535089 |
-267.921201 |
|
|
|
-246.161742 |
|
|
|
| 2p |
-233.673776 |
-233.649225 |
-253.654372 |
-239.671082 |
|
|
|
-233.647361 |
-233.287683 |
|
|
| 3s |
-53.647155 |
-53.653213 |
-58.525715 |
-58.609785 |
|
|
|
-53.583703 |
|
|
|
| 3p |
-48.139008 |
-48.142458 |
-52.520954 |
-49.707171 |
|
|
|
-48.078463 |
-48.423585 |
|
|
| 3d |
-37.843393 |
-37.839089 |
-37.905478 |
-37.429896 |
|
|
|
-37.791382 |
-37.012740 |
|
|
| 4s |
-10.640883 |
-10.686691 |
-11.794861 |
-11.811529 |
|
|
|
-10.543117 |
|
|
|
| 4p |
-8.538661 |
-8.584552 |
-9.503971 |
-8.881333 |
|
|
|
-8.441530 |
-8.603590 |
|
|
| 4d |
-4.815071 |
-4.861048 |
-4.816913 |
-4.727968 |
|
|
|
-4.719655 |
-4.656250 |
|
|
| 4f |
-0.418165 |
-0.460147 |
-0.323452 |
-0.313831 |
|
|
|
-0.336794 |
-0.305987 |
|
|
| 5s |
-1.590630 |
-1.616659 |
-1.760416 |
-1.762908 |
|
|
|
-1.544144 |
|
|
|
| 5p |
-1.034939 |
-1.056286 |
-1.144263 |
-1.059587 |
|
|
|
-0.996654 |
-1.022904 |
|
|
| 6s |
-0.297376 |
-0.309079 |
-0.313969 |
-0.314071 |
|
|
|
-0.276629 |
|
|
|
