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 | -6.750550600000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | -4.700000000035232e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998625510000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | -3.413500000037928e-05 | PASS |
| Hartree energy | 4.641744300000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | 1.662499999977030e-05 | PASS |
| Int[n*v_xc] | -3.071774650000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | -1.018500000027345e-05 | PASS |
| Exchange energy | -2.181955450000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | -6.430000000001712e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814401000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | 4.604999999990866e-05 | PASS |
| External energy | -2.005847458000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | -5.554999999901611e-05 | PASS |
| Eigenvalue [1] | -1.499313000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | -1.699999999993373e-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 |