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 |
-1.497403662000000e+01 |
-1.497403662000000e+01 |
7.490000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.491541790000000e+00 |
-2.491541790000000e+00 |
1.250000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-8.754520000000000e-01 |
-8.754510000000000e-01 |
4.380000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Sz [1] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-4.376040000000000e-01 |
-4.376020000000000e-01 |
2.190000000000000e-05 |
-2.000000000002000e-06 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-3.897070000000000e-01 |
-3.897040000000000e-01 |
1.950000000000000e-05 |
-3.000000000030756e-06 |
PASS |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |