| Atomic Reference Data for Electronic Structure Calculations |
|
| Dysprosium; Dy [Xe] 4f10 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-11637.869664 |
-11637.977781 |
-12139.257851 |
-12128.478118 |
| Ekin |
11633.033352 |
11633.149447 |
13272.514677 |
13043.057325 |
| Ecoul |
4637.607532 |
4638.134758 |
4747.510671 |
4735.651061 |
| Eenuc |
-27663.021946 |
-27663.646414 |
-29924.229269 |
-29672.866007 |
| Exc |
-245.488603 |
-245.615571 |
-235.053929 |
-234.320497 |
|
| 1s |
-1843.229585 |
-1843.219930 |
-1956.961155 |
-1959.332269 |
|
|
|
-1843.219922 |
|
|
|
| 2s |
-295.342856 |
-295.334270 |
-326.139603 |
-326.689487 |
|
|
|
-295.330399 |
|
|
|
| 2p |
-281.558531 |
-281.549366 |
-310.496347 |
-290.330335 |
|
|
|
-281.547012 |
-281.426059 |
|
|
| 3s |
-65.299442 |
-65.323920 |
-72.611166 |
-72.734443 |
|
|
|
-65.250916 |
|
|
|
| 3p |
-59.091931 |
-59.113442 |
-65.728536 |
-61.538169 |
|
|
|
-59.046564 |
-59.687473 |
|
|
| 3d |
-47.486700 |
-47.499696 |
-47.772592 |
-47.063082 |
|
|
|
-47.450342 |
-46.446208 |
|
|
| 4s |
-12.551251 |
-12.604100 |
-14.334942 |
-14.359219 |
|
|
|
-12.477397 |
|
|
|
| 4p |
-10.094091 |
-10.146590 |
-11.612491 |
-10.662943 |
|
|
|
-10.020917 |
-10.254847 |
|
|
| 4d |
-5.686352 |
-5.738099 |
-5.750219 |
-5.612281 |
|
|
|
-5.614714 |
-5.503261 |
|
|
| 4f |
-0.265302 |
-0.311560 |
-0.144947 |
-0.126861 |
|
|
|
-0.203542 |
-0.112556 |
|
|
| 5s |
-1.547977 |
-1.570946 |
-1.791804 |
-1.795032 |
|
|
|
-1.520067 |
|
|
|
| 5p |
-0.903490 |
-0.921551 |
-1.056266 |
-0.934101 |
|
|
|
-0.882003 |
-0.883940 |
|
|
| 6s |
-0.132769 |
-0.134379 |
-0.142773 |
-0.142758 |
|
|
|
-0.131053 |
|
|
|
| Dysprosium; Dy+ [Xe] 4f10 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-11637.649202 |
-11637.766379 |
-12139.021472 |
-12128.241814 |
| Ekin |
11632.827471 |
11632.955398 |
13272.252442 |
13042.814990 |
| Ecoul |
4622.577412 |
4623.251758 |
4731.910398 |
4720.033258 |
| Eenuc |
-27647.713000 |
-27648.494957 |
-29908.280813 |
-29656.920173 |
| Exc |
-245.341085 |
-245.478579 |
-234.903500 |
-234.169889 |
|
| 1s |
-1843.460613 |
-1843.448783 |
-1957.201385 |
-1959.572590 |
|
|
|
-1843.448433 |
|
|
|
| 2s |
-295.573193 |
-295.562446 |
-326.378437 |
-326.928556 |
|
|
|
-295.558367 |
|
|
|
| 2p |
-281.788971 |
-281.777627 |
-310.735382 |
-290.569521 |
|
|
|
-281.775072 |
-281.664983 |
|
|
| 3s |
-65.529058 |
-65.551408 |
-72.848579 |
-72.972145 |
|
|
|
-65.478301 |
|
|
|
| 3p |
-59.321580 |
-59.340963 |
-65.966022 |
-61.775895 |
|
|
|
-59.273974 |
-59.924892 |
|
|
| 3d |
-47.716434 |
-47.727303 |
-48.010173 |
-47.300933 |
|
|
|
-47.677818 |
-46.683761 |
|
|
| 4s |
-12.781258 |
-12.831956 |
-14.572908 |
-14.597486 |
|
|
|
-12.705008 |
|
|
|
| 4p |
-10.324136 |
-10.374494 |
-11.850534 |
-10.901407 |
|
|
|
-10.248540 |
-10.493067 |
|
|
| 4d |
-5.916476 |
-5.966112 |
-5.988640 |
-5.851035 |
|
|
|
-5.842348 |
-5.741744 |
|
|
| 4f |
-0.495373 |
-0.539820 |
-0.383855 |
-0.366024 |
|
|
|
-0.430585 |
-0.351410 |
|
|
| 5s |
-1.778451 |
-1.800069 |
-2.033135 |
-2.036614 |
|
|
|
-1.746884 |
|
|
|
| 5p |
-1.132824 |
-1.150298 |
-1.297089 |
-1.174800 |
|
|
|
-1.106820 |
-1.124200 |
|
|
| 6s |
-0.311865 |
-0.323731 |
-0.334018 |
-0.334094 |
|
|
|
-0.292429 |
|
|
|