| Atomic Reference Data for Electronic Structure Calculations |
|
| Holmium; Ho [Xe] 4f11 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-12061.770549 |
-12061.832318 |
-12598.221653 |
-12586.327154 |
| Ekin |
12056.834803 |
12056.901019 |
13816.190980 |
13568.068898 |
| Ecoul |
4818.796620 |
4819.075824 |
4934.922054 |
4922.259676 |
| Eenuc |
-28685.338027 |
-28685.673127 |
-31108.212282 |
-30836.297893 |
| Exc |
-252.063945 |
-252.136035 |
-241.122405 |
-240.357836 |
|
| 1s |
-1902.051908 |
-1902.046807 |
-2023.824663 |
-2026.353643 |
|
|
|
-1902.046801 |
|
|
|
| 2s |
-305.739294 |
-305.735313 |
-338.777190 |
-339.365803 |
|
|
|
-305.732162 |
|
|
|
| 2p |
-291.700994 |
-291.696492 |
-322.766138 |
-301.127794 |
|
|
|
-291.694571 |
-291.640013 |
|
|
| 3s |
-67.785492 |
-67.807687 |
-75.680347 |
-75.812989 |
|
|
|
-67.750556 |
|
|
|
| 3p |
-61.436304 |
-61.456139 |
-68.615231 |
-64.093076 |
|
|
|
-61.403837 |
-62.109415 |
|
|
| 3d |
-49.565996 |
-49.579094 |
-49.909838 |
-49.144633 |
|
|
|
-49.540542 |
-48.480569 |
|
|
| 4s |
-12.985498 |
-13.028133 |
-14.920378 |
-14.946467 |
|
|
|
-12.931789 |
|
|
|
| 4p |
-10.455303 |
-10.497615 |
-12.107242 |
-11.078862 |
|
|
|
-10.402091 |
-10.640301 |
|
|
| 4d |
-5.906195 |
-5.947826 |
-5.986655 |
-5.837062 |
|
|
|
-5.854070 |
-5.719263 |
|
|
| 4f |
-0.272677 |
-0.309738 |
-0.148512 |
-0.128354 |
|
|
|
-0.227415 |
-0.112467 |
|
|
| 5s |
-1.582088 |
-1.599612 |
-1.844941 |
-1.848358 |
|
|
|
-1.562101 |
|
|
|
| 5p |
-0.919463 |
-0.933152 |
-1.084230 |
-0.953285 |
|
|
|
-0.904095 |
-0.900063 |
|
|
| 6s |
-0.133845 |
-0.135006 |
-0.144415 |
-0.144389 |
|
|
|
-0.132640 |
|
|
|
| Holmium; Ho+ [Xe] 4f11 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-12061.548220 |
-12061.618462 |
-12597.982497 |
-12586.088090 |
| Ekin |
12056.627145 |
12056.704598 |
13815.923406 |
13567.822574 |
| Ecoul |
4803.391100 |
4803.808303 |
4918.896943 |
4906.214797 |
| Eenuc |
-28669.651038 |
-28670.133742 |
-31091.832131 |
-30819.919527 |
| Exc |
-251.915426 |
-251.997621 |
-240.970714 |
-240.205935 |
|
| 1s |
-1902.285117 |
-1902.278015 |
-2024.067708 |
-2026.596799 |
|
|
|
-1902.277665 |
|
|
|
| 2s |
-305.971807 |
-305.965814 |
-339.018810 |
-339.607686 |
|
|
|
-305.962457 |
|
|
|
| 2p |
-291.933611 |
-291.927084 |
-323.007965 |
-301.369794 |
|
|
|
-291.924963 |
-291.881722 |
|
|
| 3s |
-68.017285 |
-68.037459 |
-75.920529 |
-76.053492 |
|
|
|
-67.980255 |
|
|
|
| 3p |
-61.668130 |
-61.685948 |
-68.855487 |
-64.333603 |
|
|
|
-61.633560 |
-62.349602 |
|
|
| 3d |
-49.797906 |
-49.808995 |
-50.150189 |
-49.385286 |
|
|
|
-49.770331 |
-48.720891 |
|
|
| 4s |
-13.217696 |
-13.258320 |
-15.161116 |
-15.187540 |
|
|
|
-13.161773 |
|
|
|
| 4p |
-10.687539 |
-10.727853 |
-12.348055 |
-11.320136 |
|
|
|
-10.632090 |
-10.881300 |
|
|
| 4d |
-6.138508 |
-6.178177 |
-6.227852 |
-6.078627 |
|
|
|
-6.084090 |
-5.960525 |
|
|
| 4f |
-0.504958 |
-0.540378 |
-0.390234 |
-0.370363 |
|
|
|
-0.456957 |
-0.354136 |
|
|
| 5s |
-1.814802 |
-1.831271 |
-2.089180 |
-2.092872 |
|
|
|
-1.791468 |
|
|
|
| 5p |
-1.151036 |
-1.164447 |
-1.327990 |
-1.196935 |
|
|
|
-1.131474 |
-1.143248 |
|
|
| 6s |
-0.314577 |
-0.326212 |
-0.338002 |
-0.338067 |
|
|
|
-0.295756 |
|
|
|
