Input 24-hartree_fock_1D.02-noACE.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.930000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.848649828100000e+02 |
-4.893799087200000e+02 |
2.450000000000000e-09 |
4.514925909999988e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.816611311000000e+02 |
-4.873826404100000e+02 |
2.440000000000000e-07 |
5.721509310000044e+00 |
FAIL |
| Hartree energy |
4.329632200000000e-01 |
2.031368000000000e-01 |
1.020000000000000e-06 |
2.298264200000000e-01 |
FAIL |
| Kinetic energy |
8.380957159999999e+00 |
7.350146590000000e+00 |
3.680000000000000e-07 |
1.030810570000000e+00 |
FAIL |
| External energy |
-4.604739297000000e+02 |
-4.602756027000000e+02 |
2.300000000000000e-06 |
-1.983269999999493e-01 |
FAIL |
| Direct gap |
6.625400000000000e+00 |
7.855000000000000e+00 |
3.930000000000000e-02 |
-1.229600000000000e+00 |
FAIL |
| Indirect gap |
6.625400000000000e+00 |
7.855000000000000e+00 |
3.930000000000000e-02 |
-1.229600000000000e+00 |
FAIL |