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 |
-1.497348569000000e+01 |
-1.497349036000000e+01 |
5.140000000000000e-06 |
4.669999999151742e-06 |
PASS |
| Exchange energy |
-2.491548720000000e+00 |
-2.491549080000000e+00 |
3.910000000000000e-07 |
3.600000000325565e-07 |
PASS |
| Eigenvalue [1] |
-1.069756000000000e+00 |
-1.069756000000000e+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] |
-6.309650000000000e-01 |
-6.309660000000000e-01 |
3.150000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-4.519550000000000e-01 |
-4.519560000000000e-01 |
2.260000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |