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 | -6.750536450000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | -3.285000000019522e-05 | PASS |
Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -2.998615070000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | -2.369500000032332e-05 | PASS |
Hartree energy | 4.641739500000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | 1.182499999963227e-05 | PASS |
Int[n*v_xc] | -3.071771720000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | -7.255000000316869e-06 | PASS |
Exchange energy | -2.181953600000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | -4.580000000142803e-06 | PASS |
Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Kinetic energy | 1.084813076000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | 3.279999999961092e-05 | PASS |
External energy | -2.005845858000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | -3.955000000033237e-05 | PASS |
Eigenvalue [1] | -1.499308000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | -1.200000000012302e-05 | PASS |
Exchange energy (orbitals) | -2.181954000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -2.999999999975245e-06 | PASS |
Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |