| Atomic Reference Data for Electronic Structure Calculations |
|
| Phosphorus; P [Ne] 3s2 3p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-339.946219 |
-340.005794 |
-340.631017 |
-340.630409 |
| Ekin |
339.173459 |
339.246155 |
341.238665 |
341.060680 |
| Ecoul |
153.065007 |
153.286547 |
153.353051 |
153.332668 |
| Eenuc |
-810.400100 |
-810.676999 |
-813.547950 |
-813.352953 |
| Exc |
-21.784585 |
-21.861498 |
-21.674782 |
-21.670803 |
|
| 1s |
-76.061897 |
-76.049445 |
-76.168836 |
-76.175367 |
|
|
|
-76.036841 |
|
|
|
| 2s |
-6.329346 |
-6.319803 |
-6.355619 |
-6.356265 |
|
|
|
-6.305228 |
|
|
|
| 2p |
-4.576617 |
-4.568637 |
-4.596234 |
-4.574534 |
|
|
|
-4.550456 |
-4.562655 |
|
|
| 3s |
-0.512364 |
-0.540297 |
-0.514673 |
-0.514697 |
|
|
|
-0.450172 |
|
|
|
| 3p |
-0.206080 |
-0.231378 |
-0.207076 |
-0.205734 |
|
|
|
-0.151493 |
-0.205049 |
|
|
| Phosphorus; P+ [Ne] 3s2 3p2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-339.585047 |
-339.618451 |
-340.270245 |
-340.269641 |
| Ekin |
338.835505 |
338.876225 |
340.901903 |
340.723532 |
| Ecoul |
147.574740 |
147.665462 |
147.863272 |
147.842694 |
| Eenuc |
-804.489493 |
-804.613529 |
-807.639291 |
-807.443732 |
| Exc |
-21.505799 |
-21.546608 |
-21.396130 |
-21.392135 |
|
| 1s |
-76.460671 |
-76.457443 |
-76.567487 |
-76.574038 |
|
|
|
-76.447265 |
|
|
|
| 2s |
-6.719843 |
-6.718504 |
-6.746077 |
-6.746736 |
|
|
|
-6.706710 |
|
|
|
| 2p |
-4.967971 |
-4.967950 |
-4.987561 |
-4.965844 |
|
|
|
-4.953243 |
-4.953937 |
|
|
| 3s |
-0.854072 |
-0.881805 |
-0.856573 |
-0.856612 |
|
|
|
-0.808897 |
|
|
|
| 3p |
-0.526030 |
-0.551789 |
-0.527262 |
-0.525629 |
|
|
|
-0.484216 |
-0.524774 |
|
|
