| Atomic Reference Data for Electronic Structure Calculations |
|
| Platinum; Pt [Xe] 4f14 5d9 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-17326.576377 |
-17326.590110 |
-18399.215801 |
-18366.632397 |
| Ekin |
17320.592847 |
17320.609710 |
20975.239528 |
20412.559146 |
| Ecoul |
6958.348706 |
6958.546347 |
7178.033836 |
7152.388812 |
| Eenuc |
-41279.089979 |
-41279.301033 |
-46243.444057 |
-45623.668053 |
| Exc |
-326.427950 |
-326.445135 |
-309.045109 |
-307.912303 |
|
| 1s |
-2613.096532 |
-2613.094116 |
-2857.485793 |
-2862.466310 |
|
|
|
-2613.093624 |
|
|
|
| 2s |
-434.858003 |
-434.856671 |
-502.202126 |
-503.415250 |
|
|
|
-434.854095 |
|
|
|
| 2p |
-417.960530 |
-417.958967 |
-481.660768 |
-436.988473 |
|
|
|
-417.956843 |
-418.961606 |
|
|
| 3s |
-101.274869 |
-101.273007 |
-118.010661 |
-118.306156 |
|
|
|
-101.271514 |
|
|
|
| 3p |
-93.309108 |
-93.307239 |
-108.735067 |
-98.921767 |
|
|
|
-93.305758 |
-94.938089 |
|
|
| 3d |
-78.400271 |
-78.398627 |
-79.426231 |
-77.824850 |
|
|
|
-78.396696 |
-76.435279 |
|
|
| 4s |
-21.110651 |
-21.109418 |
-25.328067 |
-25.393016 |
|
|
|
-21.106712 |
|
|
|
| 4p |
-17.697297 |
-17.696143 |
-21.383680 |
-19.021554 |
|
|
|
-17.693280 |
-18.087196 |
|
|
| 4d |
-11.419476 |
-11.418557 |
-11.603639 |
-11.261688 |
|
|
|
-11.415227 |
-10.987462 |
|
|
| 4f |
-3.038049 |
-3.037646 |
-2.666956 |
-2.603179 |
|
|
|
-3.033285 |
-2.539966 |
|
|
| 5s |
-2.950526 |
-2.957320 |
-3.727034 |
-3.736270 |
|
|
|
-2.938520 |
|
|
|
| 5p |
-1.884256 |
-1.891890 |
-2.461916 |
-2.061800 |
|
|
|
-1.871371 |
-1.912464 |
|
|
| 5d |
-0.273634 |
-0.283902 |
-0.265999 |
-0.235132 |
|
|
|
-0.257852 |
-0.216936 |
|
|
| 6s |
-0.161308 |
-0.172888 |
-0.218086 |
-0.217611 |
|
|
|
-0.143855 |
|
|
|
| Platinum; Pt+ [Xe] 4f14 5d9 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-17326.300248 |
-17326.305178 |
-18398.866675 |
-18366.283753 |
| Ekin |
17320.334387 |
17320.340026 |
20974.712911 |
20412.129186 |
| Ecoul |
6936.594742 |
6936.626490 |
7154.545435 |
7128.866772 |
| Eenuc |
-41256.976406 |
-41257.012975 |
-46219.285439 |
-45599.572916 |
| Exc |
-326.252971 |
-326.258718 |
-308.839583 |
-307.706796 |
|
| 1s |
-2613.377672 |
-2613.377245 |
-2857.791164 |
-2862.771428 |
|
|
|
-2613.377161 |
|
|
|
| 2s |
-435.137400 |
-435.138216 |
-502.503805 |
-503.717227 |
|
|
|
-435.135655 |
|
|
|
| 2p |
-418.240000 |
-418.240567 |
-481.962711 |
-437.290506 |
|
|
|
-418.238502 |
-419.263282 |
|
|
| 3s |
-101.554890 |
-101.555111 |
-118.312929 |
-118.608855 |
|
|
|
-101.553764 |
|
|
|
| 3p |
-93.589113 |
-93.589326 |
-109.037303 |
-99.224460 |
|
|
|
-93.587993 |
-95.240360 |
|
|
| 3d |
-78.680070 |
-78.680537 |
-79.728175 |
-78.127252 |
|
|
|
-78.678691 |
-76.737252 |
|
|
| 4s |
-21.390972 |
-21.391760 |
-25.630696 |
-25.696109 |
|
|
|
-21.389319 |
|
|
|
| 4p |
-17.977609 |
-17.978471 |
-21.686294 |
-19.324645 |
|
|
|
-17.975880 |
-18.389823 |
|
|
| 4d |
-11.699743 |
-11.700838 |
-11.906185 |
-11.564704 |
|
|
|
-11.697781 |
-11.290010 |
|
|
| 4f |
-3.318381 |
-3.319985 |
-2.969598 |
-2.906300 |
|
|
|
-3.315905 |
-2.842619 |
|
|
| 5s |
-3.232724 |
-3.241519 |
-4.031025 |
-4.040753 |
|
|
|
-3.222971 |
|
|
|
| 5p |
-2.167177 |
-2.176569 |
-2.766743 |
-2.367803 |
|
|
|
-2.156819 |
-2.218232 |
|
|
| 5d |
-0.553524 |
-0.562950 |
-0.567995 |
-0.536707 |
|
|
|
-0.543223 |
-0.517367 |
|
|
