|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Helium; He 1s2 | ||||
| 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 | -0.570345 | -0.570348 |
| -0.570425 | ||||
| Helium; He+ 1s1 | ||||
| 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 | -1.410882 | -1.410882 |
| -1.051640 | ||||