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 | -6.750533830000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | -3.023000000013099e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998613400000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | -2.202500000025864e-05 | PASS |
| Hartree energy | 4.641738290000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | 1.061499999988058e-05 | PASS |
| Int[n*v_xc] | -3.071770970000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | -6.505000000434080e-06 | PASS |
| Exchange energy | -2.181953120000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | -4.100000000395454e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084812674000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | 2.877999999917336e-05 | PASS |
| External energy | -2.005845391000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | -3.488000000118063e-05 | PASS |
| Eigenvalue [1] | -1.499307000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | -1.099999999998325e-05 | PASS |
| Exchange energy (orbitals) | -2.181953000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -1.999999999835467e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |