| Atomic Reference Data for Electronic Structure Calculations |
|
| Arsenic; As [Ar] 3d10 4s2 4p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2232.534978 |
-2232.587154 |
-2255.727328 |
-2255.607224 |
| Ekin |
2230.434545 |
2230.498886 |
2301.515332 |
2293.982566 |
| Ecoul |
960.716547 |
961.107904 |
967.480227 |
966.934286 |
| Eenuc |
-5344.042750 |
-5344.483402 |
-5446.352337 |
-5438.224764 |
| Exc |
-79.643321 |
-79.710543 |
-78.370550 |
-78.299312 |
|
| 1s |
-423.336658 |
-423.325636 |
-428.380950 |
-428.520694 |
|
|
|
-423.320985 |
|
|
|
| 2s |
-53.093086 |
-53.081392 |
-54.393306 |
-54.416838 |
|
|
|
-53.078839 |
|
|
|
| 2p |
-47.527869 |
-47.516835 |
-48.691835 |
-47.814343 |
|
|
|
-47.512845 |
-47.357671 |
|
|
| 3s |
-6.730755 |
-6.721389 |
-6.944655 |
-6.947157 |
|
|
|
-6.715386 |
|
|
|
| 3p |
-4.851725 |
-4.842850 |
-5.020028 |
-4.897332 |
|
|
|
-4.835858 |
-4.835819 |
|
|
| 3d |
-1.542767 |
-1.535750 |
-1.520434 |
-1.504886 |
|
|
|
-1.524956 |
-1.493623 |
|
|
| 4s |
-0.523670 |
-0.547213 |
-0.539069 |
-0.539201 |
|
|
|
-0.472809 |
|
|
|
| 4p |
-0.197497 |
-0.220331 |
-0.203336 |
-0.196356 |
|
|
|
-0.150320 |
-0.192988 |
|
|
| Arsenic; As+ [Ar] 3d10 4s2 4p2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-2232.191477 |
-2232.220332 |
-2255.384680 |
-2255.264694 |
| Ekin |
2230.113594 |
2230.149154 |
2301.196844 |
2293.663617 |
| Ecoul |
949.156013 |
949.311225 |
955.896639 |
955.350526 |
| Eenuc |
-5332.082748 |
-5332.267119 |
-5434.372405 |
-5426.244312 |
| Exc |
-79.378336 |
-79.413591 |
-78.105758 |
-78.034525 |
|
| 1s |
-423.700484 |
-423.696818 |
-428.745408 |
-428.885147 |
|
|
|
-423.693060 |
|
|
|
| 2s |
-53.453825 |
-53.449498 |
-54.754681 |
-54.778213 |
|
|
|
-53.447425 |
|
|
|
| 2p |
-47.889055 |
-47.885279 |
-49.053697 |
-48.176163 |
|
|
|
-47.882046 |
-47.719476 |
|
|
| 3s |
-7.090462 |
-7.087911 |
-7.305043 |
-7.307551 |
|
|
|
-7.083040 |
|
|
|
| 3p |
-5.211371 |
-5.209220 |
-5.380372 |
-5.257662 |
|
|
|
-5.203543 |
-5.196132 |
|
|
| 3d |
-1.901607 |
-1.900935 |
-1.879930 |
-1.864368 |
|
|
|
-1.892207 |
-1.853082 |
|
|
| 4s |
-0.848903 |
-0.872030 |
-0.866163 |
-0.866326 |
|
|
|
-0.812507 |
|
|
|
| 4p |
-0.498152 |
-0.520825 |
-0.506070 |
-0.497571 |
|
|
|
-0.462501 |
-0.493406 |
|
|