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 |
-1.476355872000000e+01 |
-1.497349036000000e+01 |
8.839999999999999e-05 |
2.099316399999989e-01 |
FAIL |
| Exchange energy |
-2.491533040000000e+00 |
-2.491549080000000e+00 |
5.390000000000000e-07 |
1.603999999977290e-05 |
FAIL |
| Eigenvalue [1] |
-1.116604000000000e+00 |
-1.069756000000000e+00 |
2.310000000000000e-05 |
-4.684800000000000e-02 |
FAIL |
| Sz [1] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-6.787410000000000e-01 |
-6.309660000000000e-01 |
3.150000000000000e-05 |
-4.777500000000001e-02 |
FAIL |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-3.897080000000000e-01 |
-4.519560000000000e-01 |
2.260000000000000e-05 |
6.224800000000003e-02 |
FAIL |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |