| Atomic Reference Data for Electronic Structure Calculations |
|
| Praseodymium; Pr [Xe] 4f3 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-8917.664369 |
-8917.715777 |
-9221.365895 |
-9216.171403 |
| Ekin |
8913.501128 |
8913.557171 |
9888.073716 |
9758.787593 |
| Ecoul |
3508.213147 |
3508.760410 |
3581.618082 |
3574.336016 |
| Eenuc |
-21136.965209 |
-21137.552323 |
-22495.980985 |
-22354.745678 |
| Exc |
-202.413435 |
-202.481035 |
-195.076708 |
-194.549335 |
|
| 1s |
-1457.338067 |
-1457.327886 |
-1525.849147 |
-1527.326295 |
|
|
|
-1457.327890 |
|
|
|
| 2s |
-227.426363 |
-227.415839 |
-245.706737 |
-246.039228 |
|
|
|
-227.414619 |
|
|
|
| 2p |
-215.418313 |
-215.407718 |
-232.498913 |
-220.506156 |
|
|
|
-215.407023 |
-214.962763 |
|
|
| 3s |
-48.924994 |
-48.930241 |
-53.019669 |
-53.090791 |
|
|
|
-48.894704 |
|
|
|
| 3p |
-43.692548 |
-43.696493 |
-47.351116 |
-44.972935 |
|
|
|
-43.663692 |
-43.875357 |
|
|
| 3d |
-33.913996 |
-33.913993 |
-33.904279 |
-33.503301 |
|
|
|
-33.889431 |
-33.151144 |
|
|
| 4s |
-9.577447 |
-9.606341 |
-10.521410 |
-10.535271 |
|
|
|
-9.526174 |
|
|
|
| 4p |
-7.613108 |
-7.642143 |
-8.394068 |
-7.874737 |
|
|
|
-7.562056 |
-7.640263 |
|
|
| 4d |
-4.154228 |
-4.183470 |
-4.129796 |
-4.056262 |
|
|
|
-4.103897 |
-3.997039 |
|
|
| 4f |
-0.155138 |
-0.181456 |
-0.063783 |
-0.056593 |
|
|
|
-0.113093 |
-0.051154 |
|
|
| 5s |
-1.296106 |
-1.314144 |
-1.431036 |
-1.433017 |
|
|
|
-1.270333 |
|
|
|
| 5p |
-0.778046 |
-0.792704 |
-0.862043 |
-0.790223 |
|
|
|
-0.757460 |
-0.758830 |
|
|
| 6s |
-0.124465 |
-0.126268 |
-0.131544 |
-0.131564 |
|
|
|
-0.122207 |
|
|
|
| Praseodymium; Pr+ [Xe] 4f3 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-8917.458395 |
-8917.518819 |
-9221.149206 |
-9215.954738 |
| Ekin |
8913.309005 |
8913.376962 |
9887.844063 |
9758.570943 |
| Ecoul |
3495.795333 |
3496.388638 |
3569.039326 |
3561.748011 |
| Eenuc |
-21124.288658 |
-21124.933890 |
-22483.093706 |
-22341.862252 |
| Exc |
-202.274074 |
-202.350529 |
-194.938890 |
-194.411440 |
|
| 1s |
-1457.552000 |
-1457.541088 |
-1526.066262 |
-1527.543440 |
|
|
|
-1457.540746 |
|
|
|
| 2s |
-227.639668 |
-227.628574 |
-245.922516 |
-246.255140 |
|
|
|
-227.627130 |
|
|
|
| 2p |
-215.631707 |
-215.620494 |
-232.714886 |
-220.722199 |
|
|
|
-215.619587 |
-215.178650 |
|
|
| 3s |
-49.137596 |
-49.142623 |
-53.233954 |
-53.305246 |
|
|
|
-49.106708 |
|
|
|
| 3p |
-43.905181 |
-43.908887 |
-47.565470 |
-45.187419 |
|
|
|
-43.875721 |
-44.089654 |
|
|
| 3d |
-34.126712 |
-34.126421 |
-34.118744 |
-33.717922 |
|
|
|
-34.101535 |
-33.365586 |
|
|
| 4s |
-9.790245 |
-9.818838 |
-10.736198 |
-10.750239 |
|
|
|
-9.737909 |
|
|
|
| 4p |
-7.825942 |
-7.854664 |
-8.608958 |
-8.089901 |
|
|
|
-7.773774 |
-7.855291 |
|
|
| 4d |
-4.367138 |
-4.396047 |
-4.345101 |
-4.271773 |
|
|
|
-4.315549 |
-4.212393 |
|
|
| 4f |
-0.367585 |
-0.393763 |
-0.279211 |
-0.272126 |
|
|
|
-0.323115 |
-0.266462 |
|
|
| 5s |
-1.508969 |
-1.526472 |
-1.649090 |
-1.651231 |
|
|
|
-1.480218 |
|
|
|
| 5p |
-0.989774 |
-1.004448 |
-1.079565 |
-1.007640 |
|
|
|
-0.965323 |
-0.975952 |
|
|
| 6s |
-0.290789 |
-0.301686 |
-0.305351 |
-0.305455 |
|
|
|
-0.272352 |
|
|
|
