Input 03-xc.b3lyp_fock.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| B3LYP Fock Eigenvalue up | -1.019138000000000e+00 | -1.019171000000000e+00 | 3.630000000000000e-05 | 3.299999999994974e-05 | PASS |
| B3LYP Fock Eigenvalue dn | -8.378890000000000e-01 | -8.379245000000000e-01 | 3.910000000000000e-05 | 3.549999999996611e-05 | PASS |
| B3LYP Fock Correlation | -2.734373400000000e-01 | -2.734403300000000e-01 | 3.280000000000000e-06 | 2.990000000036019e-06 | PASS |
| B3LYP Fock Int[n*v_xc] | -3.479008700000000e-01 | -3.479046950000000e-01 | 4.190000000000000e-06 | 3.825000000012846e-06 | PASS |
| B3LYP Fock Total | -5.763843000000000e-01 | -5.764007400000000e-01 | 1.810000000000000e-05 | 1.644000000000645e-05 | PASS |