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 | -6.750547330000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | -4.372999999979754e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998622660000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | -3.128500000038059e-05 | PASS |
| Hartree energy | 4.641743730000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | 1.605499999968174e-05 | PASS |
| Int[n*v_xc] | -3.071774290000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | -9.825000000240891e-06 | PASS |
| Exchange energy | -2.181955220000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | -6.200000000067263e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814289000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | 4.492999999961000e-05 | PASS |
| External energy | -2.005847311000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | -5.408000000173274e-05 | PASS |
| Eigenvalue [1] | -1.499311000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | -1.500000000009827e-05 | PASS |
| Exchange energy (orbitals) | -2.181955000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -3.999999999670933e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |