Input 03-xc.b3lyp_oep.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| B3LYP OEP Eigenvalue up | -1.019138000000000e+00 | -1.019171000000000e+00 | 3.630000000000000e-05 | 3.299999999994974e-05 | PASS |
| B3LYP OEP Eigenvalue dn | -8.378890000000000e-01 | -8.379245000000000e-01 | 3.910000000000000e-05 | 3.549999999996611e-05 | PASS |
| B3LYP OEP Exchange | -5.057882000000000e-02 | -5.057615000000000e-02 | 2.940000000000000e-06 | -2.669999999996286e-06 | PASS |
| B3LYP OEP Correlation | -2.734373400000000e-01 | -2.734403300000000e-01 | 3.280000000000000e-06 | 2.990000000036019e-06 | PASS |
| B3LYP OEP Int[n*v_xc] | -4.490585000000000e-01 | -4.490569900000000e-01 | 1.690000000000000e-06 | -1.510000000037870e-06 | PASS |
| B3LYP OEP Total | -5.258054800000000e-01 | -5.258245950000000e-01 | 2.100000000000000e-05 | 1.911499999995847e-05 | PASS |