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 |
-1.497349504000000e+01 |
-1.497349036000000e+01 |
8.839999999999999e-05 |
-4.679999999979145e-06 |
PASS |
| Exchange energy |
-2.491549430000000e+00 |
-2.491549080000000e+00 |
5.390000000000000e-07 |
-3.500000000933312e-07 |
PASS |
| Eigenvalue [1] |
-1.069757000000000e+00 |
-1.069756000000000e+00 |
2.350000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Sz [1] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-6.309660000000000e-01 |
-6.309660000000000e-01 |
3.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-4.519570000000000e-01 |
-4.519560000000000e-01 |
2.260000000000000e-05 |
-9.999999999732445e-07 |
PASS |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |