Input 03-xc.b3lyp_fock.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| B3LYP Fock Eigenvalue up | -1.019204000000000e+00 | -1.019171000000000e+00 | 3.630000000000000e-05 | -3.299999999994974e-05 | PASS |
| B3LYP Fock Eigenvalue dn | -8.379600000000000e-01 | -8.379245000000000e-01 | 3.910000000000000e-05 | -3.550000000007714e-05 | PASS |
| B3LYP Fock Correlation | -2.734433100000000e-01 | -2.734403300000000e-01 | 3.280000000000000e-06 | -2.979999999985772e-06 | PASS |
| B3LYP Fock Int[n*v_xc] | -3.479085000000000e-01 | -3.479046950000000e-01 | 4.190000000000000e-06 | -3.805000000023373e-06 | PASS |
| B3LYP Fock Total | -5.764171800000000e-01 | -5.764007400000000e-01 | 1.810000000000000e-05 | -1.644000000000645e-05 | PASS |