| Atomic Reference Data for Electronic Structure Calculations |
|
| Ytterbium; Yb [Xe] 4f14 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-13388.048594 |
-13388.048594 |
-14041.650863 |
-14025.793582 |
| Ekin |
13382.810298 |
13382.810298 |
15546.613833 |
15234.355561 |
| Ecoul |
5393.365097 |
5393.365097 |
5529.800732 |
5514.470370 |
| Eenuc |
-31891.798397 |
-31891.798397 |
-34858.209836 |
-34515.623125 |
| Exc |
-272.425592 |
-272.425592 |
-259.855592 |
-258.996388 |
|
| 1s |
-2084.069389 |
-2084.069389 |
-2232.744223 |
-2235.800647 |
|
|
|
-2084.069389 |
|
|
|
| 2s |
-337.978976 |
-337.978976 |
-378.542000 |
-379.260622 |
|
|
|
-337.978976 |
|
|
|
| 2p |
-323.178219 |
-323.178219 |
-361.392890 |
-334.791849 |
|
|
|
-323.178219 |
-323.378212 |
|
|
| 3s |
-75.476630 |
-75.476630 |
-85.341399 |
-85.505588 |
|
|
|
-75.476630 |
|
|
|
| 3p |
-68.698655 |
-68.698655 |
-77.713674 |
-72.064438 |
|
|
|
-68.698655 |
-69.638385 |
|
|
| 3d |
-56.026315 |
-56.026315 |
-56.573203 |
-55.620770 |
|
|
|
-56.026315 |
-54.799064 |
|
|
| 4s |
-14.312076 |
-14.312076 |
-16.757710 |
-16.789777 |
|
|
|
-14.312076 |
|
|
|
| 4p |
-11.558246 |
-11.558246 |
-13.662756 |
-12.365995 |
|
|
|
-11.558246 |
-11.826261 |
|
|
| 4d |
-6.574963 |
-6.574963 |
-6.713410 |
-6.524460 |
|
|
|
-6.574963 |
-6.377479 |
|
|
| 4f |
-0.286408 |
-1.683886 |
-2.010734 |
-0.124297 |
|
|
|
-1.683886 |
|
|
|
| 5s |
-1.683886 |
-0.966137 |
-1.171334 |
-2.014692 |
|
|
|
-0.966137 |
-0.947869 |
|
|
| 5p |
-0.966137 |
-0.286408 |
-0.151680 |
-1.010943 |
|
|
|
-0.286408 |
-0.103151 |
|
|
| 6s |
-0.136989 |
-0.136989 |
-0.149522 |
-0.149437 |
|
|
|
-0.136989 |
|
|
|
| Ytterbium; Yb+ [Xe] 4f14 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-13387.820814 |
-13387.827982 |
-14041.403192 |
-14025.546074 |
| Ekin |
13382.597446 |
13382.607422 |
15546.328629 |
15234.096442 |
| Ecoul |
5376.825175 |
5376.930340 |
5512.495434 |
5497.135263 |
| Eenuc |
-31874.969184 |
-31875.082432 |
-34840.526634 |
-34497.936728 |
| Exc |
-272.274251 |
-272.283312 |
-259.700621 |
-258.841051 |
|
| 1s |
-2084.308883 |
-2084.307451 |
-2232.995325 |
-2236.051957 |
|
|
|
-2084.307105 |
|
|
|
| 2s |
-338.217756 |
-338.216276 |
-378.791569 |
-379.510579 |
|
|
|
-338.216071 |
|
|
|
| 2p |
-323.417108 |
-323.415621 |
-361.642683 |
-335.041925 |
|
|
|
-323.415422 |
-323.627865 |
|
|
| 3s |
-75.714688 |
-75.713141 |
-85.589445 |
-85.754097 |
|
|
|
-75.713103 |
|
|
|
| 3p |
-68.936746 |
-68.935205 |
-77.961801 |
-72.312970 |
|
|
|
-68.935153 |
-69.886432 |
|
|
| 3d |
-56.264492 |
-56.262967 |
-56.821425 |
-55.869432 |
|
|
|
-56.262880 |
-55.047252 |
|
|
| 4s |
-14.550578 |
-14.549097 |
-17.006316 |
-17.038864 |
|
|
|
-14.548944 |
|
|
|
| 4p |
-11.796784 |
-11.795321 |
-13.911434 |
-12.615303 |
|
|
|
-11.795135 |
-12.075158 |
|
|
| 4d |
-6.813576 |
-6.812157 |
-6.962500 |
-6.774071 |
|
|
|
-6.811889 |
-6.626648 |
|
|
| 5s |
-1.923072 |
-1.922781 |
-2.263392 |
-0.374466 |
|
|
|
-1.920517 |
|
|
|
| 5p |
-1.204182 |
-1.204685 |
-1.423629 |
-2.267730 |
|
|
|
-1.200792 |
-1.199579 |
|
|
| 4f |
-0.525040 |
-0.523957 |
-0.401425 |
-1.263220 |
|
|
|
-0.523063 |
-0.352846 |
|
|
| 6s |
-0.322487 |
-0.333456 |
-0.350146 |
-0.350156 |
|
|
|
-0.304908 |
|
|
|
