| Atomic Reference Data for Electronic Structure Calculations |
|
| Lutetium; Lu [Xe] 4f14 5d1 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-13848.230375 |
-13848.234767 |
-14545.319287 |
-14527.905717 |
| Ekin |
13842.903527 |
13842.908899 |
16158.235835 |
15821.446163 |
| Ecoul |
5575.225315 |
5575.325406 |
5721.337470 |
5704.906130 |
| Eenuc |
-32987.406799 |
-32987.510311 |
-36159.025837 |
-35789.285476 |
| Exc |
-278.952417 |
-278.958760 |
-265.866754 |
-264.972535 |
|
| 1s |
-2146.885351 |
-2146.883867 |
-2305.481882 |
-2308.736713 |
|
|
|
-2146.883885 |
|
|
|
| 2s |
-349.390492 |
-349.389452 |
-392.705798 |
-393.475057 |
|
|
|
-349.388567 |
|
|
|
| 2p |
-334.330902 |
-334.329765 |
-375.160955 |
-346.712272 |
|
|
|
-334.329072 |
-334.593273 |
|
|
| 3s |
-78.462398 |
-78.461003 |
-89.016139 |
-89.194032 |
|
|
|
-78.460866 |
|
|
|
| 3p |
-71.538779 |
-71.537396 |
-81.194003 |
-75.124302 |
|
|
|
-71.537233 |
-72.533884 |
|
|
| 3d |
-58.592982 |
-58.591730 |
-59.172759 |
-58.153077 |
|
|
|
-58.591297 |
-57.271460 |
|
|
| 4s |
-15.083370 |
-15.082157 |
-17.687532 |
-17.723533 |
|
|
|
-15.081670 |
|
|
|
| 4p |
-12.250904 |
-12.249718 |
-14.493701 |
-13.094483 |
|
|
|
-12.249176 |
-12.514442 |
|
|
| 4d |
-7.113364 |
-7.112289 |
-7.239717 |
-7.036709 |
|
|
|
-7.111524 |
-6.876613 |
|
|
| 4f |
-0.568096 |
-0.567934 |
-0.397273 |
-0.366994 |
|
|
|
-0.565349 |
-0.341167 |
|
|
| 5s |
-1.872086 |
-1.876469 |
-2.232993 |
-2.238083 |
|
|
|
-1.864780 |
|
|
|
| 5p |
-1.111991 |
-1.117684 |
-1.346093 |
-1.165174 |
|
|
|
-1.103387 |
-1.093509 |
|
|
| 5d |
-0.103686 |
-0.111317 |
-0.078660 |
-0.071136 |
|
|
|
-0.093727 |
-0.066682 |
|
|
| 6s |
-0.155112 |
-0.160590 |
-0.175772 |
-0.175779 |
|
|
|
-0.148225 |
|
|
|
| Lutetium; Lu+ [Xe] 4f14 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-13847.987344 |
-13847.987344 |
-14545.116593 |
-14527.703165 |
| Ekin |
13842.683775 |
13842.683775 |
16158.134713 |
15821.307395 |
| Ecoul |
5551.007309 |
5551.007309 |
5698.318737 |
5681.854107 |
| Eenuc |
-32963.011851 |
-32963.011851 |
-36135.963050 |
-35766.152630 |
| Exc |
-278.666577 |
-278.666577 |
-265.606994 |
-264.712037 |
|
| 1s |
-2147.231189 |
-2147.231189 |
-2305.808999 |
-2309.064571 |
|
|
|
-2147.231189 |
|
|
|
| 2s |
-349.738581 |
-349.738581 |
-393.035350 |
-393.805118 |
|
|
|
-349.738581 |
|
|
|
| 2p |
-334.678984 |
-334.678984 |
-375.490419 |
-347.042320 |
|
|
|
-334.678984 |
-334.922830 |
|
|
| 3s |
-78.808222 |
-78.808222 |
-89.343441 |
-89.521821 |
|
|
|
-78.808222 |
|
|
|
| 3p |
-71.884672 |
-71.884672 |
-81.521408 |
-75.452119 |
|
|
|
-71.884672 |
-72.861188 |
|
|
| 3d |
-58.939380 |
-58.939380 |
-59.500586 |
-58.481347 |
|
|
|
-58.939380 |
-57.599227 |
|
|
| 4s |
-15.430168 |
-15.430168 |
-18.015714 |
-18.052193 |
|
|
|
-15.430168 |
|
|
|
| 4p |
-12.597823 |
-12.597823 |
-14.822000 |
-13.423489 |
|
|
|
-12.597823 |
-12.843084 |
|
|
| 4d |
-7.460601 |
-7.460601 |
-7.568752 |
-7.366286 |
|
|
|
-7.460601 |
-7.205776 |
|
|
| 4f |
-0.915053 |
-0.915053 |
-0.726565 |
-0.696705 |
|
|
|
-0.915053 |
-0.670382 |
|
|
| 5s |
-2.216157 |
-2.216157 |
-2.564327 |
-2.569851 |
|
|
|
-2.216157 |
|
|
|
| 5p |
-1.449898 |
-1.449898 |
-1.673942 |
-1.491257 |
|
|
|
-1.449898 |
-1.418107 |
|
|
| 6s |
-0.386794 |
-0.386794 |
-0.413783 |
-0.414003 |
|
|
|
-0.386794 |
|
|
|
