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Atomic Reference Data for Electronic Structure Calculations, Lithium
Lithium (Key to notation)
3 Li [He] 2s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -7.335195 | -7.343957 | -7.335231 | -7.335231 |
| Ekin = | 7.237484 | 7.249892 | 7.237592 | 7.237481 |
| Ecoul = | 3.990755 | 4.009258 | 3.990730 | 3.990704 |
| Eenuc = | -16.911041 | -16.937918 | -16.911917 | -16.911792 |
| Exc = | -1.652393 | -1.665189 | -1.651635 | -1.651624 |
| 1s | -1.878564 | -1.874926 -1.867175 | -1.878216 | -1.878227 |
| 2s | -0.105540 | -0.116305 -0.076855 | -0.105540 | -0.105541 |
3 Li+ 1s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -7.142818 | -7.142818 | -7.142850 | -7.142850 |
| Ekin = | 7.056785 | 7.056785 | 7.056882 | 7.056788 |
| Ecoul = | 3.243781 | 3.243781 | 3.243734 | 3.243717 |
| Eenuc = | -15.912805 | -15.912805 | -15.913639 | -15.913535 |
| Exc = | -1.530579 | -1.530579 | -1.529827 | -1.529819 |
| 1s | -2.190276 | -2.190276 -2.190276 | -2.189943 | -2.189950 |
Created October 15, 2015, Updated August 15, 2025