Input 18-mgga.02-br89_oep.inp
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.500000000000000e-14 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750552630000000e+00 | -6.750524599999999e+00 | 6.250000000000000e-05 | -2.803000000017875e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998626740000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -1.937999999990225e-05 | PASS |
| Hartree energy | 4.641745250000000e+00 | 4.641734400000000e+00 | 2.820000000000000e-05 | 1.084999999978464e-05 | PASS |
| Int[n*v_xc] | -3.071775170000000e+00 | -3.071768800000000e+00 | 1.660000000000000e-05 | -6.369999999922271e-06 | PASS |
| Exchange energy | -2.181955810000000e+00 | -2.181951600000000e+00 | 1.090000000000000e-05 | -4.209999999726932e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814730000000e+01 | 1.084811542000000e+01 | 8.330000000000001e-05 | 3.188000000164948e-05 | PASS |
| External energy | -2.005847838000000e+01 | -2.005844038000000e+01 | 9.920000000000000e-05 | -3.799999999998249e-05 | PASS |
| Eigenvalue [1] | -1.499313000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -8.999999999925734e-06 | PASS |
| Exchange energy (orbitals) | -2.181956000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -4.999999999810711e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |