Input 03-xc.pbe0_fock.inp
Commits >
Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| PBE0 Fock Eigenvalue up | -1.024753000000000e+00 | -1.024722000000000e+00 | 3.410000000000000e-05 | -3.099999999989222e-05 | PASS |
| PBE0 Fock Eigenvalue dn | -8.208990000000000e-01 | -8.208640000000000e-01 | 3.850000000000000e-05 | -3.500000000000725e-05 | PASS |
| PBE0 Fock Correlation | -2.521400000000000e-01 | -2.521371850000000e-01 | 3.100000000000000e-06 | -2.814999999989354e-06 | PASS |
| PBE0 Fock Int[n*v_xc] | -3.236491900000000e-01 | -3.236457000000000e-01 | 3.840000000000000e-06 | -3.489999999994886e-06 | PASS |
| PBE0 Fock Total | -5.804006100000000e-01 | -5.803856600000000e-01 | 1.640000000000000e-05 | -1.494999999995805e-05 | PASS |