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 |
-6.747167780000000e+00 |
1.780000000000000e-04 |
-1.426799999997286e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.994556730000000e+00 |
-2.994426040000000e+00 |
1.510000000000000e-04 |
-1.306900000002109e-04 |
PASS |
| Hartree energy |
4.615016210000000e+00 |
4.615002520000000e+00 |
3.570000000000000e-05 |
1.369000000028819e-05 |
PASS |
| Int[n*v_xc] |
-3.029261790000000e+00 |
-3.029254180000000e+00 |
2.110000000000000e-05 |
-7.609999999935724e-06 |
PASS |
| Exchange energy |
-2.166999310000000e+00 |
-2.166994110000000e+00 |
1.350000000000000e-05 |
-5.199999999927485e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.076387236000000e+01 |
1.076382919000000e+01 |
9.920000000000000e-05 |
4.316999999964821e-05 |
PASS |
| External energy |
-1.995918951000000e+01 |
-1.995913510000000e+01 |
1.200000000000000e-04 |
-5.441000000061536e-05 |
PASS |
| Eigenvalue [1] |
-1.497278000000000e+00 |
-1.497214000000000e+00 |
7.540000000000000e-05 |
-6.400000000006401e-05 |
PASS |