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Atomic Reference Data for Electronic Structure Calculations, Beryllium
Beryllium (Key to notation)
4 Be [He] 2s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -14.447209 | -14.447209 | -14.447997 | -14.447997 |
| Ekin = | 14.309424 | 14.309424 | 14.311787 | 14.311376 |
| Ecoul = | 7.115257 | 7.115257 | 7.115741 | 7.115647 |
| Eenuc = | -33.357034 | -33.357034 | -33.362526 | -33.362056 |
| Exc = | -2.514856 | -2.514856 | -2.512998 | -2.512964 |
| 1s | -3.856411 | -3.856411 -3.856411 | -3.855566 | -3.855605 |
| 2s | -0.205744 | -0.205744 -0.205744 | -0.205751 | -0.205753 |
4 Be+ [He] 2s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -14.097687 | -14.115512 | -14.098457 | -14.098457 |
| Ekin = | 13.979390 | 14.003160 | 13.981701 | 13.981340 |
| Ecoul = | 5.765522 | 5.782640 | 5.765907 | 5.765831 |
| Eenuc = | -31.548250 | -31.585064 | -31.553552 | -31.553144 |
| Exc = | -2.294349 | -2.316248 | -2.292513 | -2.292484 |
| 1s | -4.278170 | -4.280148 -4.261874 | -4.277374 | -4.277406 |
| 2s | -0.501175 | -0.525482 -0.442550 | -0.501206 | -0.501209 |
Created October 15, 2015, Updated August 15, 2025