Input 36-kli_x.02-gs_spinors.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.960000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.497404041000000e+01 |
-1.497403970000000e+01 |
7.760000000000000e-07 |
-7.100000001258877e-07 |
PASS |
| Exchange energy |
-2.491542350000000e+00 |
-2.491542360000000e+00 |
1.250000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Eigenvalue [1] |
-1.069715000000000e+00 |
-1.069715000000000e+00 |
5.350000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Sz [1] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-6.318680000000000e-01 |
-6.318680000000000e-01 |
3.160000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-3.897060000000000e-01 |
-3.897060000000000e-01 |
1.950000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |