| Atomic Reference Data for Electronic Structure Calculations |
|
| Bismuth; Bi [Xe] 4f14 5d10 6s2 6p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-20090.414449 |
-20090.453943 |
-21523.568903 |
-21473.928782 |
| Ekin |
20083.999522 |
20084.049302 |
25072.411183 |
24271.188070 |
| Ecoul |
7989.999458 |
7990.617697 |
8285.370514 |
8250.008963 |
| Eenuc |
-47803.484105 |
-47804.141155 |
-54541.343838 |
-53656.421789 |
| Exc |
-360.929324 |
-360.979787 |
-340.006762 |
-338.704027 |
|
| 1s |
-2975.550959 |
-2975.543735 |
-3302.086274 |
-3308.767700 |
|
|
|
-2975.542382 |
|
|
|
| 2s |
-502.950758 |
-502.943206 |
-593.426961 |
-595.093629 |
|
|
|
-502.942647 |
|
|
|
| 2p |
-484.716359 |
-484.708988 |
-570.461192 |
-509.853412 |
|
|
|
-484.708043 |
-486.404040 |
|
|
| 3s |
-120.613998 |
-120.606635 |
-143.308860 |
-143.733840 |
|
|
|
-120.605837 |
|
|
|
| 3p |
-111.883393 |
-111.876088 |
-132.886196 |
-119.340536 |
|
|
|
-111.875166 |
-114.043678 |
|
|
| 3d |
-95.532476 |
-95.525117 |
-96.921082 |
-94.780745 |
|
|
|
-95.524284 |
-92.902698 |
|
|
| 4s |
-27.070340 |
-27.063374 |
-32.859470 |
-32.963243 |
|
|
|
-27.061927 |
|
|
|
| 4p |
-23.218641 |
-23.211718 |
-28.318752 |
-24.955275 |
|
|
|
-23.210188 |
-23.663146 |
|
|
| 4d |
-16.084817 |
-16.077931 |
-16.257998 |
-15.782515 |
|
|
|
-16.076332 |
-15.384422 |
|
|
| 4f |
-6.382744 |
-6.375924 |
-5.728200 |
-5.638061 |
|
|
|
-6.374212 |
-5.526535 |
|
|
| 5s |
-4.611934 |
-4.606612 |
-5.758438 |
-5.780180 |
|
|
|
-4.602514 |
|
|
|
| 5p |
-3.293637 |
-3.288694 |
-4.176012 |
-3.517451 |
|
|
|
-3.283907 |
-3.270574 |
|
|
| 5d |
-1.139408 |
-1.137372 |
-1.063136 |
-1.001713 |
|
|
|
-1.126794 |
-0.952668 |
|
|
| 6s |
-0.426129 |
-0.443921 |
-0.536882 |
-0.539987 |
|
|
|
-0.391121 |
|
|
|
| 6p |
-0.180198 |
-0.198520 |
-0.228107 |
-0.175191 |
|
|
|
-0.145543 |
-0.156444 |
|
|
| Bismuth; Bi+ [Xe] 4f14 5d10 6s2 6p2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-20090.112070 |
-20090.133387 |
-21523.264151 |
-21473.629506 |
| Ekin |
20083.717848 |
20083.744728 |
25072.110579 |
24270.914141 |
| Ecoul |
7965.697619 |
7965.936878 |
8260.495405 |
8225.231983 |
| Eenuc |
-47778.832411 |
-47779.093930 |
-54516.099651 |
-53631.306294 |
| Exc |
-360.695126 |
-360.721063 |
-339.770485 |
-338.469336 |
|
| 1s |
-2975.848322 |
-2975.845728 |
-3302.390801 |
-3309.070755 |
|
|
|
-2975.844648 |
|
|
|
| 2s |
-503.247222 |
-503.244341 |
-593.730268 |
-595.395659 |
|
|
|
-503.243893 |
|
|
|
| 2p |
-485.012951 |
-485.010219 |
-570.764739 |
-510.155556 |
|
|
|
-485.009462 |
-486.707425 |
|
|
| 3s |
-120.910218 |
-120.907473 |
-143.611889 |
-144.035631 |
|
|
|
-120.906835 |
|
|
|
| 3p |
-112.179641 |
-112.176943 |
-133.189263 |
-119.642341 |
|
|
|
-112.176205 |
-114.346713 |
|
|
| 3d |
-95.828713 |
-95.825974 |
-97.224078 |
-95.082503 |
|
|
|
-95.825306 |
-93.205686 |
|
|
| 4s |
-27.366348 |
-27.363906 |
-33.162333 |
-33.264876 |
|
|
|
-27.362748 |
|
|
|
| 4p |
-23.514648 |
-23.512239 |
-28.621619 |
-25.256891 |
|
|
|
-23.511015 |
-23.965982 |
|
|
| 4d |
-16.380804 |
-16.378424 |
-16.560808 |
-16.084093 |
|
|
|
-16.377146 |
-15.687222 |
|
|
| 4f |
-6.678701 |
-6.676372 |
-6.030968 |
-5.939600 |
|
|
|
-6.675003 |
-5.829296 |
|
|
| 5s |
-4.907088 |
-4.905900 |
-6.060710 |
-6.081233 |
|
|
|
-4.902616 |
|
|
|
| 5p |
-3.588638 |
-3.587748 |
-4.478231 |
-3.818372 |
|
|
|
-3.583905 |
-3.572664 |
|
|
| 5d |
-1.433137 |
-1.434526 |
-1.363866 |
-1.301118 |
|
|
|
-1.426094 |
-1.253006 |
|
|
| 6s |
-0.695853 |
-0.712523 |
-0.819687 |
-0.822364 |
|
|
|
-0.671020 |
|
|
|
| 6p |
-0.430506 |
-0.447749 |
-0.493083 |
-0.430169 |
|
|
|
-0.404726 |
-0.407248 |
|
|
