Input 18-mgga.05-ncbr_oep.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
7.490000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.747310460000000e+00 |
-6.747310460000000e+00 |
3.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.994556730000000e+00 |
-2.994556730000000e+00 |
2.990000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Hartree energy |
4.615016210000000e+00 |
4.615016209999999e+00 |
2.310000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Int[n*v_xc] |
-3.029261790000000e+00 |
-3.029261790000000e+00 |
1.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.166999310000000e+00 |
-2.166999310000000e+00 |
1.080000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.076387236000000e+01 |
1.076387236000000e+01 |
1.080000000000000e-13 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.995918951000000e+01 |
-1.995918951000000e+01 |
2.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.497278000000000e+00 |
-1.497278000000000e+00 |
1.500000000000000e-14 |
-2.220446049250313e-16 |
PASS |