Input 18-mgga.06_nccs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.500000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.827087920000000e+00 |
-4.827087920000001e+00 |
4.830000000000000e-14 |
8.881784197001252e-16 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.178852150000000e+00 |
-1.178852150000000e+00 |
5.890000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.610155790000000e+00 |
3.610155790000000e+00 |
1.810000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-6.659950000000000e-03 |
-6.659950000000000e-03 |
3.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.473993000000000e-02 |
-4.473993000000000e-02 |
4.470000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Kinetic energy |
8.030268220000000e+00 |
8.030268220000000e+00 |
8.030000000000000e-14 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.642277335000000e+01 |
-1.642277335000000e+01 |
8.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-5.894260000000000e-01 |
-5.894260000000000e-01 |
2.950000000000000e-05 |
0.000000000000000e+00 |
PASS |