Input 24-hartree_fock_1D.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 |
-4.884828460900000e+02 |
-4.884828460900000e+02 |
2.440000000000000e-07 |
-5.684341886080801e-14 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.873826427300000e+02 |
-4.873826427300000e+02 |
2.440000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.031372700000000e-01 |
2.031372700000000e-01 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.350147660000000e+00 |
7.350147660000000e+00 |
3.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-4.602756032300000e+02 |
-4.602756032300000e+02 |
2.300000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Direct gap |
7.855000000000000e+00 |
7.855000000000000e+00 |
3.930000000000000e-02 |
8.881784197001252e-16 |
PASS |
| Indirect gap |
7.855000000000000e+00 |
7.855000000000000e+00 |
3.930000000000000e-02 |
8.881784197001252e-16 |
PASS |