Input 18-mgga.02-br89_oep.inp
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.470000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750572370000000e+00 | -6.750539690000000e+00 | 3.380000000000000e-07 | -3.268000000034021e-05 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998641280000000e+00 | -2.998637720000000e+00 | 1.500000000000000e-07 | -3.560000000568664e-06 | FAIL |
| Hartree energy | 4.641751880000000e+00 | 4.641713960000001e+00 | 2.320000000000000e-07 | 3.791999999958051e-05 | FAIL |
| Int[n*v_xc] | -3.071779150000000e+00 | -3.071755680000000e+00 | 1.540000000000000e-07 | -2.346999999991439e-05 | FAIL |
| Exchange energy | -2.181958360000000e+00 | -2.181943680000000e+00 | 1.090000000000000e-07 | -1.468000000004466e-05 | FAIL |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084816516000000e+01 | 1.084805902000000e+01 | 5.420000000000000e-08 | 1.061399999997548e-04 | FAIL |
| External energy | -2.005850005000000e+01 | -2.005837232000000e+01 | 1.000000000000000e-07 | -1.277299999991044e-04 | FAIL |
| Eigenvalue [1] | -1.499321000000000e+00 | -1.499319000000000e+00 | 7.500000000000000e-06 | -1.999999999835467e-06 | PASS |
| Exchange energy (orbitals) | -2.181958000000000e+00 | -2.181944000000000e+00 | 1.090000000000000e-05 | -1.399999999973645e-05 | FAIL |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043640000000000e+00 | 5.220000000000000e-05 | 3.999999999892978e-06 | PASS |