| Atomic Reference Data for Electronic Structure Calculations |
|
| Titanium; Ti [Ar] 3d2 4s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-847.277216 |
-847.303463 |
-851.162463 |
-851.153978 |
| Ekin |
846.050533 |
846.080558 |
857.825375 |
856.687119 |
| Ecoul |
355.232355 |
355.394778 |
356.620978 |
356.511854 |
| Eenuc |
-2008.740849 |
-2008.923404 |
-2026.150639 |
-2024.912351 |
| Exc |
-39.819256 |
-39.855395 |
-39.458177 |
-39.440599 |
|
| 1s |
-177.276643 |
-177.267886 |
-178.025322 |
-178.055629 |
|
|
|
-177.267959 |
|
|
|
| 2s |
-19.457901 |
-19.459217 |
-19.642824 |
-19.647115 |
|
|
|
-19.436951 |
|
|
|
| 2p |
-16.285339 |
-16.284261 |
-16.439503 |
-16.302981 |
|
|
|
-16.267021 |
-16.228623 |
|
|
| 3s |
-2.258007 |
-2.280397 |
-2.284637 |
-2.285010 |
|
|
|
-2.218929 |
|
|
|
| 3p |
-1.422947 |
-1.445186 |
-1.441054 |
-1.425014 |
|
|
|
-1.384658 |
-1.416663 |
|
|
| 3d |
-0.170010 |
-0.190033 |
-0.165803 |
-0.164740 |
|
|
|
-0.137659 |
-0.164085 |
|
|
| 4s |
-0.167106 |
-0.174774 |
-0.168574 |
-0.168588 |
|
|
|
-0.156623 |
|
|
|
| Titanium; Ti+ [Ar] 3d2 4s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-847.002868 |
-847.050712 |
-850.886073 |
-850.877587 |
| Ekin |
845.792637 |
845.850716 |
857.561313 |
856.425137 |
| Ecoul |
349.470572 |
349.639502 |
350.843715 |
350.734681 |
| Eenuc |
-2002.615317 |
-2002.832921 |
-2020.001722 |
-2018.765567 |
| Exc |
-39.650760 |
-39.708009 |
-39.289379 |
-39.271839 |
|
| 1s |
-177.550278 |
-177.541423 |
-178.299896 |
-178.330152 |
|
|
|
-177.539991 |
|
|
|
| 2s |
-19.726479 |
-19.729367 |
-19.912055 |
-19.916340 |
|
|
|
-19.704909 |
|
|
|
| 2p |
-16.554375 |
-16.554624 |
-16.709212 |
-16.572660 |
|
|
|
-16.535436 |
-16.498300 |
|
|
| 3s |
-2.528003 |
-2.552270 |
-2.555314 |
-2.555694 |
|
|
|
-2.485416 |
|
|
|
| 3p |
-1.692886 |
-1.717152 |
-1.711705 |
-1.695678 |
|
|
|
-1.650279 |
-1.687323 |
|
|
| 3d |
-0.433219 |
-0.457827 |
-0.429583 |
-0.428476 |
|
|
|
-0.389658 |
-0.427777 |
|
|
| 4s |
-0.386279 |
-0.405716 |
-0.388925 |
-0.388952 |
|
|
|
-0.347763 |
|
|
|
