Input 36-kli_x.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.497403692000000e+01 |
-1.497399312000000e+01 |
7.490000000000000e-08 |
-4.379999999848394e-05 |
FAIL |
| Exchange energy |
-2.491542460000000e+00 |
-2.491539910000000e+00 |
1.250000000000000e-07 |
-2.550000000045571e-06 |
FAIL |
| Eigenvalue [1 up] |
-8.114620000000000e-01 |
-8.114540000000000e-01 |
4.060000000000000e-05 |
-8.000000000008001e-06 |
PASS |
| Eigenvalue [1 dn] |
-1.029051000000000e+00 |
-1.029048000000000e+00 |
5.150000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue [4 up] |
-3.897060000000000e-01 |
-3.896960000000000e-01 |
1.950000000000000e-05 |
-1.000000000001000e-05 |
PASS |
| Eigenvalue [4 dn] |
-5.912030000000000e-01 |
-5.911990000000000e-01 |
2.960000000000000e-05 |
-4.000000000004000e-06 |
PASS |