| Atomic Reference Data for Electronic Structure Calculations |
|
| Gallium; Ga [Ar] 3d10 4s2 4p1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-1921.846456 |
-1921.851924 |
-1939.453568 |
-1939.373561 |
| Ekin |
1919.894783 |
1919.901853 |
1973.731946 |
1968.130697 |
| Ecoul |
833.754978 |
833.827780 |
838.823760 |
838.406098 |
| Eenuc |
-4603.576824 |
-4603.654197 |
-4681.147880 |
-4675.106069 |
| Exc |
-71.919393 |
-71.927360 |
-70.861393 |
-70.804286 |
|
| 1s |
-370.170639 |
-370.168538 |
-373.967124 |
-374.076649 |
|
|
|
-370.167766 |
|
|
|
| 2s |
-45.200869 |
-45.198492 |
-46.182210 |
-46.200012 |
|
|
|
-45.198361 |
|
|
|
| 2p |
-40.093339 |
-40.091119 |
-40.966245 |
-40.303964 |
|
|
|
-40.090664 |
-39.956917 |
|
|
| 3s |
-5.241645 |
-5.239570 |
-5.403079 |
-5.404759 |
|
|
|
-5.238913 |
|
|
|
| 3p |
-3.584666 |
-3.582704 |
-3.710005 |
-3.621332 |
|
|
|
-3.581826 |
-3.576816 |
|
|
| 3d |
-0.736204 |
-0.735030 |
-0.724702 |
-0.714634 |
|
|
|
-0.732588 |
-0.707694 |
|
|
| 4s |
-0.328019 |
-0.336369 |
-0.336354 |
-0.336407 |
|
|
|
-0.314666 |
|
|
|
| 4p |
-0.101634 |
-0.110200 |
-0.103490 |
-0.100475 |
|
|
|
-0.088291 |
-0.099023 |
|
|
| Gallium; Ga+ [Ar] 3d10 4s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-1921.629140 |
-1921.629140 |
-1939.237290 |
-1939.157347 |
| Ekin |
1919.695296 |
1919.695296 |
1973.535556 |
1967.933458 |
| Ecoul |
824.445451 |
824.445451 |
829.494635 |
829.077072 |
| Eenuc |
-4594.040819 |
-4594.040819 |
-4671.596090 |
-4665.553576 |
| Exc |
-71.729068 |
-71.729068 |
-70.671391 |
-70.614302 |
|
| 1s |
-370.479900 |
-370.479900 |
-374.276929 |
-374.386453 |
|
|
|
-370.479900 |
|
|
|
| 2s |
-45.507206 |
-45.507206 |
-46.489075 |
-46.506871 |
|
|
|
-45.507206 |
|
|
|
| 2p |
-40.400085 |
-40.400085 |
-41.273560 |
-40.611241 |
|
|
|
-40.400085 |
-40.264186 |
|
|
| 3s |
-5.548636 |
-5.548636 |
-5.710621 |
-5.712300 |
|
|
|
-5.548636 |
|
|
|
| 3p |
-3.891719 |
-3.891719 |
-4.017625 |
-3.928972 |
|
|
|
-3.891719 |
-3.884469 |
|
|
| 3d |
-1.042431 |
-1.042431 |
-1.031543 |
-1.021454 |
|
|
|
-1.042431 |
-1.014502 |
|
|
| 4s |
-0.601070 |
-0.601070 |
-0.611228 |
-0.611291 |
|
|
|
-0.601070 |
|
|
|
