|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Calcium; Ca [Ar] 4s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -675.742283 | -675.742283 | -678.279346 | -678.274863 |
| Ekin | 674.657334 | 674.657334 | 682.333976 | 681.609187 |
| Ecoul | 285.206130 | 285.206130 | 286.211793 | 286.138343 |
| Eenuc | -1601.463209 | -1601.463209 | -1612.948417 | -1612.158072 |
| Exc | -34.142538 | -34.142538 | -33.876698 | -33.864321 |
| 1s | -143.935181 | -143.935181 | -144.401277 | -144.422265 |
| -143.935181 | ||||
| 2s | -15.046905 | -15.046905 | -15.158072 | -15.160856 |
| -15.046905 | ||||
| 2p | -12.285376 | -12.285376 | -12.375249 | -12.288201 |
| -12.285376 | -12.240515 | |||
| 3s | -1.706331 | -1.706331 | -1.719212 | -1.719414 |
| -1.706331 | ||||
| 3p | -1.030572 | -1.030572 | -1.038068 | -1.028676 |
| -1.030572 | -1.023799 | |||
| 4s | -0.141411 | -0.141411 | -0.141884 | -0.141890 |
| -0.141411 | ||||
| Calcium; Ca+ [Ar] 4s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -675.505938 | -675.514035 | -678.042186 | -678.037702 |
| Ekin | 674.436293 | 674.447544 | 682.110506 | 681.386551 |
| Ecoul | 280.241718 | 280.278826 | 281.231120 | 281.157598 |
| Eenuc | -1596.202334 | -1596.248611 | -1607.668472 | -1606.878876 |
| Exc | -33.981615 | -33.991795 | -33.715340 | -33.702976 |
| 1s | -144.195299 | -144.193738 | -144.662307 | -144.683280 |
| -144.192355 | ||||
| 2s | -15.305897 | -15.304453 | -15.417917 | -15.420705 |
| -15.303067 | ||||
| 2p | -12.544451 | -12.542953 | -12.635172 | -12.548122 |
| -12.541647 | -12.500429 | |||
| 3s | -1.961510 | -1.961442 | -1.975247 | -1.975458 |
| -1.957871 | ||||
| 3p | -1.284531 | -1.285048 | -1.292889 | -1.283452 |
| -1.280251 | -1.278538 | |||
| 4s | -0.335571 | -0.347687 | -0.336754 | -0.336768 |
| -0.314890 | ||||