Input 18-mgga.02-br89_oep.inp
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-10 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750536730000000e+00 | -6.750536729999999e+00 | 3.380000000000000e-07 | -8.881784197001252e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998628550000000e+00 | -2.998628550000000e+00 | 1.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.641723190000000e+00 | 4.641723190000000e+00 | 2.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.071762300000000e+00 | -3.071762300000000e+00 | 1.540000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.181947290000000e+00 | -2.181947290000000e+00 | 1.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084808204000000e+01 | 1.084808204000000e+01 | 5.420000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -2.005839726000000e+01 | -2.005839726000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.499314000000000e+00 | -1.499314000000000e+00 | 7.500000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy (orbitals) | -2.181947000000000e+00 | -2.181947000000000e+00 | 1.090000000000000e-05 | 0.000000000000000e+00 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |