Input 18-mgga.02-br89_oep.inp
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750477200000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | 2.640000000031506e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998573670000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | 1.770499999986797e-05 | PASS |
| Hartree energy | 4.641716940000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | -1.073500000003946e-05 | PASS |
| Int[n*v_xc] | -3.071758320000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | 6.144999999957435e-06 | PASS |
| Exchange energy | -2.181944900000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | 4.119999999829815e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084806496000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | -3.300000000017178e-05 | PASS |
| External energy | -2.005838004000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | 3.899000000018304e-05 | PASS |
| Eigenvalue [1] | -1.499287000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | 8.999999999925734e-06 | PASS |
| Exchange energy (orbitals) | -2.181945000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | 6.000000000394579e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |