| Atomic Reference Data for Electronic Structure Calculations |
|
| Scandium; Sc [Ar] 3d1 4s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-758.679275 |
-758.685248 |
-761.836473 |
-761.830251 |
| Ekin |
757.525200 |
757.532115 |
767.085779 |
766.171674 |
| Ecoul |
318.555762 |
318.605740 |
319.734188 |
319.643878 |
| Eenuc |
-1797.853811 |
-1797.907745 |
-1812.061408 |
-1811.065621 |
| Exc |
-36.906426 |
-36.915357 |
-36.595031 |
-36.580182 |
|
| 1s |
-160.184109 |
-160.181357 |
-160.779385 |
-160.804757 |
|
|
|
-160.181459 |
|
|
|
| 2s |
-17.206464 |
-17.207840 |
-17.351551 |
-17.355047 |
|
|
|
-17.199024 |
|
|
|
| 2p |
-14.240006 |
-14.240439 |
-14.359346 |
-14.249684 |
|
|
|
-14.233577 |
-14.189749 |
|
|
| 3s |
-1.988378 |
-1.999553 |
-2.007904 |
-2.008193 |
|
|
|
-1.972003 |
|
|
|
| 3p |
-1.233165 |
-1.244357 |
-1.245827 |
-1.233386 |
|
|
|
-1.216970 |
-1.226899 |
|
|
| 3d |
-0.131080 |
-0.141137 |
-0.127263 |
-0.126547 |
|
|
|
-0.117270 |
-0.126132 |
|
|
| 4s |
-0.156478 |
-0.160962 |
-0.157538 |
-0.157550 |
|
|
|
-0.150882 |
|
|
|
| Scandium; Sc+ [Ar] 3d1 4s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-758.421520 |
-758.442642 |
-761.577231 |
-761.571009 |
| Ekin |
757.283209 |
757.310367 |
766.839303 |
765.926717 |
| Ecoul |
313.264138 |
313.325909 |
314.430672 |
314.340443 |
| Eenuc |
-1792.224524 |
-1792.310123 |
-1806.414445 |
-1805.420227 |
| Exc |
-36.744343 |
-36.768796 |
-36.432761 |
-36.417941 |
|
| 1s |
-160.448005 |
-160.444903 |
-161.044031 |
-161.069365 |
|
|
|
-160.443543 |
|
|
|
| 2s |
-17.466470 |
-17.468581 |
-17.612099 |
-17.615591 |
|
|
|
-17.457786 |
|
|
|
| 2p |
-14.500362 |
-14.501351 |
-14.620256 |
-14.510573 |
|
|
|
-14.492708 |
-14.450635 |
|
|
| 3s |
-2.248011 |
-2.260896 |
-2.268098 |
-2.268393 |
|
|
|
-2.228265 |
|
|
|
| 3p |
-1.492431 |
-1.505635 |
-1.505682 |
-1.493232 |
|
|
|
-1.472120 |
-1.486731 |
|
|
| 3d |
-0.380828 |
-0.396120 |
-0.377331 |
-0.376562 |
|
|
|
-0.356609 |
-0.376103 |
|
|
| 4s |
-0.363506 |
-0.380039 |
-0.365454 |
-0.365476 |
|
|
|
-0.333713 |
|
|
|
