Input 09-spinors.02-rmmdiis.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 |
-1.766472700000000e-01 |
-1.766472700000000e-01 |
8.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.027406400000000e-01 |
-3.027406400000000e-01 |
1.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue |
-8.550099999999999e-02 |
-8.549600000000002e-02 |
4.270000000000000e-05 |
-4.999999999977245e-06 |
PASS |
| <Sx> |
3.536000000000000e-01 |
3.536000000000000e-01 |
1.770000000000000e-03 |
0.000000000000000e+00 |
PASS |
| <Sy> |
3.536000000000000e-01 |
3.536000000000000e-01 |
1.770000000000000e-03 |
0.000000000000000e+00 |
PASS |
| <Sz> |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| mx |
7.071070000000000e-01 |
7.071070000000000e-01 |
3.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| my |
7.071070000000000e-01 |
7.071070000000000e-01 |
3.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| mz |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |