Input 03-xc.pbe0_fock.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| PBE0 Fock Eigenvalue up | -1.024691000000000e+00 | -1.024722000000000e+00 | 3.410000000000000e-05 | 3.100000000011427e-05 | PASS |
| PBE0 Fock Eigenvalue dn | -8.208290000000000e-01 | -8.208640000000000e-01 | 3.850000000000000e-05 | 3.500000000000725e-05 | PASS |
| PBE0 Fock Correlation | -2.521343600000000e-01 | -2.521371850000000e-01 | 3.100000000000000e-06 | 2.824999999984090e-06 | PASS |
| PBE0 Fock Int[n*v_xc] | -3.236422000000000e-01 | -3.236457000000000e-01 | 3.840000000000000e-06 | 3.499999999989623e-06 | PASS |
| PBE0 Fock Total | -5.803707200000000e-01 | -5.803856600000000e-01 | 1.640000000000000e-05 | 1.494000000001883e-05 | PASS |