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Atomic Reference Data for Electronic Structure Calculations, Helium
Helium (Key to notation)
2 He 1s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2.834836 | -2.834836 | -2.834785 | -2.834785 |
| Ekin = | 2.767922 | 2.767922 | 2.767773 | 2.767751 |
| Ecoul = | 1.996120 | 1.996120 | 1.996036 | 1.996030 |
| Eenuc = | -6.625564 | -6.625564 | -6.625496 | -6.625471 |
| Exc = | -0.973314 | -0.973314 | -0.973098 | -0.973096 |
| 1s | -0.570425 | -0.570425 -0.570425 | -0.570345 | -0.570348 |
2 He+ 1s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -1.861237 | -1.941703 | -1.861262 | -1.861262 |
| Ekin = | 1.828737 | 1.923780 | 1.828812 | 1.828807 |
| Ecoul = | 0.592268 | 0.609461 | 0.592277 | 0.592276 |
| Eenuc = | -3.823853 | -3.922578 | -3.824024 | -3.824018 |
| Exc = | -0.458389 | -0.552365 | -0.458328 | -0.458327 |
| 1s | -1.410933 | -1.510389 -1.051640 | -1.410882 | -1.410882 |
Created October 15, 2015, Updated September 4, 2024