Input 03-xc.pbe0_fock.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| PBE0 Fock Eigenvalue up | -1.474102000000000e+00 | -1.024722000000000e+00 | 3.410000000000000e-05 | -4.493799999999999e-01 | FAIL |
| PBE0 Fock Eigenvalue dn | -9.200100000000000e-01 | -8.208640000000000e-01 | 3.850000000000000e-05 | -9.914599999999996e-02 | FAIL |
| PBE0 Fock Correlation | -2.521400300000000e-01 | -2.521371850000000e-01 | 3.100000000000000e-06 | -2.845000000029074e-06 | PASS |
| PBE0 Fock Int[n*v_xc] | -3.236492300000000e-01 | -3.236457000000000e-01 | 3.840000000000000e-06 | -3.530000000029343e-06 | PASS |
| PBE0 Fock Total | -9.597017300000000e-01 | -5.803856600000000e-01 | 1.640000000000000e-05 | -3.793160700000000e-01 | FAIL |