| Atomic Reference Data for Electronic Structure Calculations |
|
| Gallium; Gd [Xe] 4f7 5d1 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-10816.653877 |
-10817.015588 |
-11253.521213 |
-11244.701678 |
| Ekin |
10812.026730 |
10812.416901 |
12232.345224 |
12036.507074 |
| Ecoul |
4273.725204 |
4275.692791 |
4373.774424 |
4363.353887 |
| Eenuc |
-25670.165341 |
-25672.462978 |
-27636.822576 |
-27422.418209 |
| Exc |
-232.240470 |
-232.662302 |
-222.818285 |
-222.144431 |
|
| 1s |
-1728.625195 |
-1728.588558 |
-1827.512561 |
-1829.594357 |
|
|
|
-1728.588559 |
|
|
|
| 2s |
-275.363130 |
-275.327223 |
-302.005470 |
-302.485364 |
|
|
|
-275.320070 |
|
|
|
| 2p |
-262.081616 |
-262.044950 |
-287.077409 |
-269.611367 |
|
|
|
-262.040430 |
-261.791408 |
|
|
| 3s |
-60.764408 |
-60.782510 |
-66.969454 |
-67.076417 |
|
|
|
-60.658331 |
|
|
|
| 3p |
-54.836922 |
-54.850217 |
-60.443038 |
-56.858628 |
|
|
|
-54.736224 |
-55.253146 |
|
|
| 3d |
-43.754556 |
-43.753962 |
-43.898364 |
-43.292147 |
|
|
|
-43.669173 |
-42.761540 |
|
|
| 4s |
-11.986486 |
-12.060812 |
-13.467046 |
-13.488617 |
|
|
|
-11.833326 |
|
|
|
| 4p |
-9.669866 |
-9.743881 |
-10.919046 |
-10.110469 |
|
|
|
-9.518093 |
-9.756722 |
|
|
| 4d |
-5.531835 |
-5.605206 |
-5.537591 |
-5.420580 |
|
|
|
-5.383254 |
-5.326485 |
|
|
| 4f |
-0.489012 |
-0.557719 |
-0.348286 |
-0.333196 |
|
|
|
-0.357123 |
-0.320365 |
|
|
| 5s |
-1.608477 |
-1.646978 |
-1.822590 |
-1.825720 |
|
|
|
-1.541969 |
|
|
|
| 5p |
-0.978749 |
-1.011172 |
-1.116922 |
-1.003941 |
|
|
|
-0.923668 |
-0.956286 |
|
|
| 5d |
-0.127220 |
-0.143619 |
-0.105650 |
-0.099570 |
|
|
|
-0.102139 |
-0.095681 |
|
|
| 6s |
-0.143627 |
-0.150526 |
-0.156391 |
-0.156413 |
|
|
|
-0.133598 |
|
|
|
| Gallium; Gd+ [Xe] 4f7 5d1 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-10816.420381 |
-10816.800923 |
-11253.270114 |
-11244.450581 |
| Ekin |
10811.808161 |
10812.222138 |
12232.067055 |
12036.249338 |
| Ecoul |
4259.301541 |
4261.394792 |
4358.835185 |
4348.405888 |
| Eenuc |
-25655.441102 |
-25657.887754 |
-27621.511179 |
-27407.118473 |
| Exc |
-232.088981 |
-232.530099 |
-222.661175 |
-221.987333 |
|
| 1s |
-1728.854049 |
-1728.815448 |
-1827.750098 |
-1829.831855 |
|
|
|
-1728.815083 |
|
|
|
| 2s |
-275.591167 |
-275.553551 |
-302.241625 |
-302.721627 |
|
|
|
-275.546074 |
|
|
|
| 2p |
-262.309723 |
-262.271297 |
-287.313685 |
-269.847692 |
|
|
|
-262.266482 |
-262.027607 |
|
|
| 3s |
-60.992235 |
-61.008782 |
-67.205191 |
-67.312298 |
|
|
|
-60.884226 |
|
|
|
| 3p |
-55.064763 |
-55.076494 |
-60.678796 |
-57.094515 |
|
|
|
-54.962130 |
-55.488882 |
|
|
| 3d |
-43.982393 |
-43.980226 |
-44.134099 |
-43.528024 |
|
|
|
-43.895079 |
-42.997269 |
|
|
| 4s |
-12.214348 |
-12.287047 |
-13.702881 |
-13.724606 |
|
|
|
-12.058832 |
|
|
|
| 4p |
-9.897725 |
-9.970115 |
-11.154891 |
-10.346487 |
|
|
|
-9.743556 |
-9.992595 |
|
|
| 4d |
-5.759667 |
-5.831434 |
-5.773459 |
-5.656606 |
|
|
|
-5.608586 |
-5.562359 |
|
|
| 4f |
-0.716631 |
-0.783886 |
-0.583979 |
-0.569032 |
|
|
|
-0.581599 |
-0.556034 |
|
|
| 5s |
-1.835634 |
-1.872969 |
-2.058401 |
-2.061685 |
|
|
|
-1.764674 |
|
|
|
| 5p |
-1.205229 |
-1.236985 |
-1.352300 |
-1.239219 |
|
|
|
-1.144675 |
-1.191272 |
|
|
| 5d |
-0.340887 |
-0.361496 |
-0.325099 |
-0.318230 |
|
|
|
-0.301366 |
-0.313548 |
|
|
| 6s |
-0.327016 |
-0.342688 |
-0.349842 |
-0.349965 |
|
|
|
-0.296249 |
|
|
|