| Atomic Reference Data for Electronic Structure Calculations |
|
| Samarium; Sm [Xe] 4f6 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-10031.259090 |
-10031.483696 |
-10410.180577 |
-10403.010637 |
| Ekin |
10026.812733 |
10027.055760 |
11252.096773 |
11085.764075 |
| Ecoul |
3962.921783 |
3964.545812 |
4050.499508 |
4041.462756 |
| Eenuc |
-23800.753315 |
-23802.569881 |
-25501.109752 |
-25319.183030 |
| Exc |
-220.240290 |
-220.515387 |
-211.667105 |
-211.054438 |
|
| 1s |
-1617.183426 |
-1617.153484 |
-1702.874585 |
-1704.693193 |
|
|
|
-1617.153480 |
|
|
|
| 2s |
-255.498846 |
-255.468071 |
-278.515205 |
-278.930315 |
|
|
|
-255.464242 |
|
|
|
| 2p |
-242.729726 |
-242.698734 |
-264.291343 |
-249.216136 |
|
|
|
-242.696455 |
-242.378584 |
|
|
| 3s |
-55.731133 |
-55.738394 |
-61.034322 |
-61.125176 |
|
|
|
-55.650047 |
|
|
|
| 3p |
-50.084260 |
-50.088184 |
-54.858318 |
-51.803619 |
|
|
|
-50.006966 |
-50.418981 |
|
|
| 3d |
-39.528656 |
-39.522730 |
-39.624800 |
-39.107863 |
|
|
|
-39.462389 |
-38.655428 |
|
|
| 4s |
-10.844667 |
-10.899734 |
-12.106389 |
-12.124265 |
|
|
|
-10.724007 |
|
|
|
| 4p |
-8.672685 |
-8.727816 |
-9.731834 |
-9.051760 |
|
|
|
-8.552998 |
-8.750785 |
|
|
| 4d |
-4.814978 |
-4.870173 |
-4.823664 |
-4.725904 |
|
|
|
-4.697796 |
-4.647668 |
|
|
| 4f |
-0.217760 |
-0.268480 |
-0.113589 |
-0.102397 |
|
|
|
-0.119511 |
-0.093594 |
|
|
| 5s |
-1.408552 |
-1.440098 |
-1.585793 |
-1.588285 |
|
|
|
-1.357441 |
|
|
|
| 5p |
-0.835987 |
-0.861438 |
-0.946807 |
-0.855470 |
|
|
|
-0.796081 |
-0.816537 |
|
|
| 6s |
-0.128259 |
-0.131095 |
-0.136363 |
-0.136376 |
|
|
|
-0.124603 |
|
|
|
| Samarium; Sm+ [Xe] 4f6 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-10031.046484 |
-10031.282335 |
-10409.955229 |
-10402.785325 |
| Ekin |
10026.614320 |
10026.871613 |
11251.853950 |
11085.536719 |
| Ecoul |
3949.384720 |
3951.109946 |
4036.598960 |
4027.550621 |
| Eenuc |
-23786.948370 |
-23788.880547 |
-25486.885407 |
-25304.962699 |
| Exc |
-220.097153 |
-220.383348 |
-211.522732 |
-210.909966 |
|
| 1s |
-1617.405158 |
-1617.373624 |
-1703.102666 |
-1704.921317 |
|
|
|
-1617.373282 |
|
|
|
| 2s |
-255.719910 |
-255.687754 |
-278.741959 |
-279.157230 |
|
|
|
-255.683707 |
|
|
|
| 2p |
-242.950887 |
-242.918457 |
-264.518287 |
-249.443172 |
|
|
|
-242.915973 |
-242.605435 |
|
|
| 3s |
-55.951473 |
-55.957740 |
-61.259667 |
-61.350724 |
|
|
|
-55.869033 |
|
|
|
| 3p |
-50.304632 |
-50.307542 |
-55.083730 |
-52.029193 |
|
|
|
-50.225976 |
-50.644335 |
|
|
| 3d |
-39.749113 |
-39.742120 |
-39.850314 |
-39.333564 |
|
|
|
-39.681473 |
-38.880918 |
|
|
| 4s |
-11.065321 |
-11.119207 |
-12.332265 |
-12.350353 |
|
|
|
-10.942777 |
|
|
|
| 4p |
-8.893378 |
-8.947309 |
-9.957796 |
-9.278037 |
|
|
|
-8.771752 |
-8.976896 |
|
|
| 4d |
-5.035752 |
-5.089710 |
-5.050003 |
-4.952484 |
|
|
|
-4.916489 |
-4.874058 |
|
|
| 4f |
-0.438352 |
-0.487875 |
-0.340271 |
-0.329243 |
|
|
|
-0.336813 |
-0.320206 |
|
|
| 5s |
-1.629493 |
-1.659340 |
-1.814749 |
-1.817427 |
|
|
|
-1.574276 |
|
|
|
| 5p |
-1.055798 |
-1.080132 |
-1.175196 |
-1.083723 |
|
|
|
-1.010798 |
-1.044439 |
|
|
| 6s |
-0.300443 |
-0.312496 |
-0.318063 |
-0.318163 |
|
|
|
-0.278652 |
|
|
|