|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Nickel; Ni [Ar] 3d8 4s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1505.580197 | -1505.615106 | -1516.846867 | -1516.805505 |
| Ekin | 1503.873332 | 1503.911671 | 1538.210790 | 1534.719054 |
| Ecoul | 646.833302 | 646.926967 | 650.193085 | 649.913565 |
| Eenuc | -3596.066045 | -3596.191094 | -3645.802520 | -3642.030376 |
| Exc | -60.220786 | -60.262650 | -59.448222 | -59.407749 |
| 1s | -297.870824 | -297.866475 | -300.241219 | -300.315938 |
| -297.865844 | ||||
| 2s | -35.312112 | -35.329050 | -35.921659 | -35.933326 |
| -35.284388 | ||||
| 2p | -30.868027 | -30.879713 | -31.402521 | -30.985530 |
| -30.845799 | -30.764233 | |||
| 3s | -3.950717 | -3.986475 | -4.050516 | -4.051564 |
| -3.906250 | ||||
| 3p | -2.594158 | -2.629164 | -2.669888 | -2.615945 |
| -2.550724 | -2.588576 | |||
| 3d | -0.348699 | -0.380190 | -0.342215 | -0.336911 |
| -0.310390 | -0.333378 | |||
| 4s | -0.210764 | -0.216552 | -0.214945 | -0.214964 |
| -0.204523 | ||||
| Nickel; Ni+ [Ar] 3d9 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1505.361942 | -1505.370040 | -1516.608061 | -1516.566697 |
| Ekin | 1503.662174 | 1503.671083 | 1537.937741 | 1534.466250 |
| Ecoul | 643.545837 | 643.570145 | 646.658431 | 646.381167 |
| Eenuc | -3592.269284 | -3592.300741 | -3641.685559 | -3637.935589 |
| Exc | -60.300669 | -60.310526 | -59.518674 | -59.478525 |
| 1s | -297.986355 | -297.985314 | -300.367667 | -300.441924 |
| -297.985081 | ||||
| 2s | -35.396991 | -35.406126 | -36.016162 | -36.027724 |
| -35.385237 | ||||
| 2p | -30.956063 | -30.962703 | -31.500331 | -31.082994 |
| -30.946856 | -30.861715 | |||
| 3s | -4.065948 | -4.083852 | -4.173605 | -4.174635 |
| -4.045854 | ||||
| 3p | -2.714461 | -2.731972 | -2.797813 | -2.744706 |
| -2.694825 | -2.717784 | |||
| 3d | -0.492001 | -0.507344 | -0.493990 | -0.489076 |
| -0.474958 | -0.485818 | |||