|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Fluorine; F [He] 2s2 2p5 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -99.099648 | -99.114192 | -99.162239 | -99.162225 |
| Ekin | 98.676131 | 98.692500 | 98.864327 | 98.849634 |
| Ecoul | 49.535385 | 49.553571 | 49.562929 | 49.560919 |
| Eenuc | -237.688846 | -237.720045 | -237.989645 | -237.973450 |
| Exc | -9.622319 | -9.640218 | -9.599851 | -9.599327 |
| 1s | -24.189391 | -24.200831 | -24.192324 | -24.193118 |
| -24.170085 | ||||
| 2s | -1.086859 | -1.114068 | -1.088810 | -1.088847 |
| -1.054122 | ||||
| 2p | -0.415606 | -0.442152 | -0.416805 | -0.415272 |
| -0.383951 | -0.414456 | |||
| Fluorine; F+ [He] 2s2 2p4 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -98.380295 | -98.450427 | -98.443294 | -98.443282 |
| Ekin | 97.990792 | 98.069428 | 98.180205 | 98.165158 |
| Ecoul | 43.744989 | 43.820726 | 43.773036 | 43.770861 |
| Eenuc | -231.005832 | -231.147271 | -231.308592 | -231.291912 |
| Exc | -9.110244 | -9.193310 | -9.087942 | -9.087388 |
| 1s | -24.951082 | -24.967955 | -24.953793 | -24.954621 |
| -24.898525 | ||||
| 2s | -1.727119 | -1.782734 | -1.729203 | -1.729258 |
| -1.644718 | ||||
| 2p | -1.046454 | -1.103542 | -1.047862 | -1.046083 |
| -0.962580 | -1.045111 | |||