|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Coppper; Cu [Ar] 3d10 4s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1637.785861 | -1637.793358 | -1650.910397 | -1650.858424 |
| Ekin | 1635.982800 | 1635.992614 | 1676.025731 | 1671.934488 |
| Ecoul | 713.928477 | 713.999508 | 717.548365 | 717.231695 |
| Eenuc | -3923.329381 | -3923.406957 | -3980.987851 | -3976.573203 |
| Exc | -64.367756 | -64.378522 | -63.496642 | -63.451404 |
| 1s | -320.788520 | -320.786477 | -323.589541 | -323.674291 |
| -320.785250 | ||||
| 2s | -38.141310 | -38.138141 | -38.870310 | -38.883635 |
| -38.139169 | ||||
| 2p | -33.481247 | -33.478310 | -34.125121 | -33.635392 |
| -33.478871 | -33.376885 | |||
| 3s | -4.057453 | -4.054493 | -4.182775 | -4.183908 |
| -4.055457 | ||||
| 3p | -2.609244 | -2.606569 | -2.706483 | -2.643317 |
| -2.606982 | -2.611527 | |||
| 3d | -0.202272 | -0.202474 | -0.202240 | -0.196202 |
| -0.197109 | -0.192273 | |||
| 4s | -0.172056 | -0.184013 | -0.178039 | -0.178040 |
| -0.153905 | ||||
| Coppper; Cu+ [Ar] 3d10 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1637.485140 | -1637.485140 | -1650.601348 | -1650.549395 |
| Ekin | 1635.699597 | 1635.699597 | 1675.717144 | 1671.634363 |
| Ecoul | 704.959430 | 704.959430 | 708.499960 | 708.182917 |
| Eenuc | -3913.938366 | -3913.938366 | -3971.486259 | -3967.079630 |
| Exc | -64.205801 | -64.205801 | -63.332192 | -63.287045 |
| 1s | -321.104866 | -321.104866 | -323.909291 | -323.993901 |
| -321.104866 | ||||
| 2s | -38.448413 | -38.448413 | -39.179972 | -39.193297 |
| -38.448413 | ||||
| 2p | -33.789211 | -33.789211 | -34.435727 | -33.945922 |
| -33.789211 | -33.687388 | |||
| 3s | -4.373979 | -4.373979 | -4.501781 | -4.502953 |
| -4.373979 | ||||
| 3p | -2.926616 | -2.926616 | -3.026350 | -2.963435 |
| -2.926616 | -2.931709 | |||
| 3d | -0.518299 | -0.518299 | -0.521145 | -0.515082 |
| -0.518299 | -0.511066 | |||