| Atomic Reference Data for Electronic Structure Calculations |
|
| Zirconium; Zr [Kr] 4d2 5s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-3536.737751 |
-3536.757227 |
-3590.981773 |
-3590.562114 |
| Ekin |
3534.124210 |
3534.147550 |
3701.937131 |
3682.931961 |
| Ecoul |
1464.236106 |
1464.408352 |
1479.762803 |
1478.485579 |
| Eenuc |
-8426.900586 |
-8427.089908 |
-8666.747028 |
-8646.186552 |
| Exc |
-108.197480 |
-108.223220 |
-105.934679 |
-105.793101 |
|
| 1s |
-639.292236 |
-639.287374 |
-651.299693 |
-651.600432 |
|
|
|
-639.287427 |
|
|
|
| 2s |
-87.237062 |
-87.234936 |
-90.341290 |
-90.397890 |
|
|
|
-87.229321 |
|
|
|
| 2p |
-80.010043 |
-80.007226 |
-82.836701 |
-80.760475 |
|
|
|
-80.003000 |
-79.706582 |
|
|
| 3s |
-14.230432 |
-14.227694 |
-14.787806 |
-14.796077 |
|
|
|
-14.223725 |
|
|
|
| 3p |
-11.514415 |
-11.511865 |
-11.976640 |
-11.642923 |
|
|
|
-11.507511 |
-11.477238 |
|
|
| 3d |
-6.544643 |
-6.542856 |
-6.481276 |
-6.430540 |
|
|
|
-6.536921 |
-6.389633 |
|
|
| 4s |
-1.918971 |
-1.931667 |
-1.998169 |
-1.999072 |
|
|
|
-1.897000 |
|
|
|
| 4p |
-1.186597 |
-1.201029 |
-1.238365 |
-1.193806 |
|
|
|
-1.162960 |
-1.172340 |
|
|
| 4d |
-0.150673 |
-0.166507 |
-0.140845 |
-0.137946 |
|
|
|
-0.127459 |
-0.136069 |
|
|
| 5s |
-0.162391 |
-0.171319 |
-0.168231 |
-0.168254 |
|
|
|
-0.150253 |
|
|
|
| Zirconium; Zr+ [Kr] 4d2 5s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-3536.475952 |
-3536.517146 |
-3590.712330 |
-3590.292671 |
| Ekin |
3533.878440 |
3533.930377 |
3701.667540 |
3682.670265 |
| Ecoul |
1454.555839 |
1454.759737 |
1469.979512 |
1468.701455 |
| Eenuc |
-8416.876136 |
-8417.125219 |
-8656.590148 |
-8636.036682 |
| Exc |
-108.034095 |
-108.082041 |
-105.769234 |
-105.627709 |
|
| 1s |
-639.540293 |
-639.534657 |
-651.550783 |
-651.851439 |
|
|
|
-639.533975 |
|
|
|
| 2s |
-87.483082 |
-87.480726 |
-90.589909 |
-90.646520 |
|
|
|
-87.474244 |
|
|
|
| 2p |
-80.256222 |
-80.253082 |
-83.085509 |
-81.009258 |
|
|
|
-80.248089 |
-79.955345 |
|
|
| 3s |
-14.476636 |
-14.473699 |
-15.036594 |
-15.044895 |
|
|
|
-14.468623 |
|
|
|
| 3p |
-11.760604 |
-11.757880 |
-12.225409 |
-11.891717 |
|
|
|
-11.752371 |
-11.726000 |
|
|
| 3d |
-6.790691 |
-6.788819 |
-6.729876 |
-6.679171 |
|
|
|
-6.781618 |
-6.638232 |
|
|
| 4s |
-2.164511 |
-2.178506 |
-2.246301 |
-2.247241 |
|
|
|
-2.138998 |
|
|
|
| 4p |
-1.431897 |
-1.447942 |
-1.486333 |
-1.441776 |
|
|
|
-1.403751 |
-1.420252 |
|
|
| 4d |
-0.386045 |
-0.406846 |
-0.378066 |
-0.374943 |
|
|
|
-0.350190 |
-0.372852 |
|
|
| 5s |
-0.365257 |
-0.383850 |
-0.374812 |
-0.374868 |
|
|
|
-0.329925 |
|
|
|
