Input 35-slater_x.02-gs_spinors.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.497223418000000e+01 |
-1.497223286000000e+01 |
7.490000000000000e-08 |
-1.319999997306809e-06 |
FAIL |
| Exchange energy |
-2.515669730000000e+00 |
-2.515669820000000e+00 |
1.260000000000000e-07 |
8.999999989711682e-08 |
PASS |
| Eigenvalue [1] |
-1.053304000000000e+00 |
-1.053305000000000e+00 |
5.270000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Sx [1] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Sy [1] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Sz [1] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-6.145480000000000e-01 |
-6.145490000000000e-01 |
3.070000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Sx [4] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Sy [4] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-4.583050000000000e-01 |
-4.583040000000000e-01 |
2.290000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Sx [6] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Sy [6] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Sz [4] |
-5.000000000000000e-01 |
-5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Sz [6] |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |