| Atomic Reference Data for Electronic Structure Calculations |
|
| Tantalum; Ta [Xe] 4f14 5d3 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-14795.884202 |
-14795.927133 |
-15587.050789 |
-15566.119096 |
| Ekin |
14790.376452 |
14790.427630 |
17436.132224 |
17045.050226 |
| Ecoul |
5949.357668 |
5949.841463 |
6115.300224 |
6096.568291 |
| Eenuc |
-35243.460062 |
-35243.983782 |
-38860.520067 |
-38430.737576 |
| Exc |
-292.158260 |
-292.212445 |
-277.963169 |
-277.000037 |
|
| 1s |
-2275.371387 |
-2275.364159 |
-2455.439663 |
-2459.123938 |
|
|
|
-2275.364111 |
|
|
|
| 2s |
-372.828724 |
-372.823593 |
-422.123743 |
-423.002342 |
|
|
|
-372.819329 |
|
|
|
| 2p |
-357.248334 |
-357.242756 |
-403.764155 |
-371.295553 |
|
|
|
-357.239368 |
-357.667990 |
|
|
| 3s |
-84.658467 |
-84.652161 |
-96.728144 |
-96.934771 |
|
|
|
-84.650500 |
|
|
|
| 3p |
-77.440942 |
-77.434649 |
-88.507489 |
-81.517705 |
|
|
|
-77.432947 |
-78.574886 |
|
|
| 3d |
-63.942521 |
-63.936718 |
-64.612938 |
-63.446841 |
|
|
|
-63.933987 |
-62.437250 |
|
|
| 4s |
-16.713337 |
-16.708171 |
-19.688385 |
-19.731564 |
|
|
|
-16.704547 |
|
|
|
| 4p |
-13.719810 |
-13.714777 |
-16.290270 |
-14.661077 |
|
|
|
-13.710894 |
-13.993863 |
|
|
| 4d |
-8.265848 |
-8.261298 |
-8.385807 |
-8.149694 |
|
|
|
-8.256454 |
-7.961845 |
|
|
| 4f |
-1.199347 |
-1.197249 |
-0.962854 |
-0.924736 |
|
|
|
-1.187513 |
-0.889871 |
|
|
| 5s |
-2.223807 |
-2.239385 |
-2.670878 |
-2.677212 |
|
|
|
-2.193862 |
|
|
|
| 5p |
-1.376530 |
-1.395378 |
-1.681344 |
-1.450266 |
|
|
|
-1.343159 |
-1.359740 |
|
|
| 5d |
-0.182464 |
-0.205023 |
-0.153393 |
-0.139951 |
|
|
|
-0.147486 |
-0.131684 |
|
|
| 6s |
-0.174814 |
-0.187477 |
-0.205411 |
-0.205362 |
|
|
|
-0.156886 |
|
|
|
| Tantalum; Ta+ [Xe] 4f14 5d3 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-14795.604626 |
-14795.676273 |
-15586.732334 |
-15565.800714 |
| Ekin |
14790.113805 |
14790.202252 |
17435.731796 |
17044.698034 |
| Ecoul |
5930.905342 |
5931.487901 |
6095.923416 |
6077.174654 |
| Eenuc |
-35224.638906 |
-35225.297773 |
-38840.609418 |
-38410.858342 |
| Exc |
-291.984868 |
-292.068653 |
-277.778128 |
-276.815059 |
|
| 1s |
-2275.627567 |
-2275.618975 |
-2455.709727 |
-2459.393870 |
|
|
|
-2275.618502 |
|
|
|
| 2s |
-373.083711 |
-373.077505 |
-422.391556 |
-423.270320 |
|
|
|
-373.072792 |
|
|
|
| 2p |
-357.503397 |
-357.496705 |
-404.032140 |
-371.563587 |
|
|
|
-357.492913 |
-357.935825 |
|
|
| 3s |
-84.913551 |
-84.906036 |
-96.995952 |
-97.202817 |
|
|
|
-84.904043 |
|
|
|
| 3p |
-77.696030 |
-77.688530 |
-88.775300 |
-81.785748 |
|
|
|
-77.686493 |
-78.842690 |
|
|
| 3d |
-64.197532 |
-64.190567 |
-64.880617 |
-63.714764 |
|
|
|
-64.187465 |
-62.704934 |
|
|
| 4s |
-16.968447 |
-16.962258 |
-19.956228 |
-19.999661 |
|
|
|
-16.957981 |
|
|
|
| 4p |
-13.974907 |
-13.968875 |
-16.558101 |
-14.929155 |
|
|
|
-13.964297 |
-14.261680 |
|
|
| 4d |
-8.520892 |
-8.515414 |
-8.653550 |
-8.417688 |
|
|
|
-8.509763 |
-8.229578 |
|
|
| 4f |
-2.478665 |
-2.494715 |
-1.230491 |
-1.192629 |
|
|
|
-2.445031 |
-1.157502 |
|
|
| 5s |
-1.631351 |
-1.650984 |
-2.938369 |
-2.944967 |
|
|
|
-1.593179 |
|
|
|
| 5p |
-1.454307 |
-1.451504 |
-1.949008 |
-1.718234 |
|
|
|
-1.440502 |
-1.627429 |
|
|
| 5d |
-0.428771 |
-0.455319 |
-0.410390 |
-0.396079 |
|
|
|
-0.379836 |
-0.386755 |
|
|
| 6s |
-0.388465 |
-0.410099 |
-0.436086 |
-0.436227 |
|
|
|
-0.344367 |
|
|
|
