| Atomic Reference Data for Electronic Structure Calculations |
|
| Selenium; Se [Ar] 3d10 4s2 4p4 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2398.111440 |
-2398.134930 |
-2424.568130 |
-2424.422236 |
| Ekin |
2395.934307 |
2395.962682 |
2477.118890 |
2468.433596 |
| Ecoul |
1028.192719 |
1028.331555 |
1035.936588 |
1035.314833 |
| Eenuc |
-5738.619928 |
-5738.781414 |
-5855.395556 |
-5846.021845 |
| Exc |
-83.618538 |
-83.647752 |
-82.228052 |
-82.148820 |
|
| 1s |
-451.300258 |
-451.297486 |
-457.074584 |
-457.231761 |
|
|
|
-451.293530 |
|
|
|
| 2s |
-57.311948 |
-57.308578 |
-58.799215 |
-58.826153 |
|
|
|
-57.306154 |
|
|
|
| 2p |
-51.514388 |
-51.511562 |
-52.849599 |
-51.846334 |
|
|
|
-51.507995 |
-51.325968 |
|
|
| 3s |
-7.547186 |
-7.545513 |
-7.793338 |
-7.796366 |
|
|
|
-7.540250 |
|
|
|
| 3p |
-5.553517 |
-5.552210 |
-5.748636 |
-5.605246 |
|
|
|
-5.546204 |
-5.533413 |
|
|
| 3d |
-2.011392 |
-2.011154 |
-1.983004 |
-1.964091 |
|
|
|
-2.002955 |
-1.950102 |
|
|
| 4s |
-0.621248 |
-0.641747 |
-0.641075 |
-0.641257 |
|
|
|
-0.590984 |
|
|
|
| 4p |
-0.245806 |
-0.265108 |
-0.254215 |
-0.244645 |
|
|
|
-0.217851 |
-0.240036 |
|
|
| Selenium; Se+ [Ar] 3d10 4s2 4p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2397.706082 |
-2397.770127 |
-2424.163549 |
-2424.017817 |
| Ekin |
2395.553491 |
2395.631210 |
2476.740243 |
2468.054730 |
| Ecoul |
1015.437113 |
1015.738045 |
1023.153208 |
1022.531042 |
| Eenuc |
-5725.378195 |
-5725.744156 |
-5842.128864 |
-5832.754690 |
| Exc |
-83.318491 |
-83.395226 |
-81.928136 |
-81.848898 |
|
| 1s |
-451.691079 |
-451.683786 |
-457.466166 |
-457.623339 |
|
|
|
-451.676951 |
|
|
|
| 2s |
-57.699480 |
-57.691277 |
-59.187515 |
-59.214457 |
|
|
|
-57.687106 |
|
|
|
| 2p |
-51.902403 |
-51.895124 |
-53.238425 |
-52.235116 |
|
|
|
-51.888970 |
-51.714729 |
|
|
| 3s |
-7.932997 |
-7.928083 |
-8.179972 |
-8.183013 |
|
|
|
-7.918974 |
|
|
|
| 3p |
-5.939254 |
-5.934975 |
-6.135214 |
-5.991799 |
|
|
|
-5.924559 |
-5.919935 |
|
|
| 3d |
-2.396420 |
-2.393953 |
-2.368800 |
-2.349879 |
|
|
|
-2.379691 |
-2.335858 |
|
|
| 4s |
-0.971705 |
-1.004116 |
-0.993561 |
-0.993787 |
|
|
|
-0.914290 |
|
|
|
| 4p |
-0.573200 |
-0.604610 |
-0.583938 |
-0.572724 |
|
|
|
-0.518013 |
-0.567236 |
|
|