Input 04-vib_modes.01-ground_state.inp
Commits >
Commit 155f01ef7d18124a1050c3611747e8f8b44bbe31 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Energy | -7.648125800000000e-01 | -7.648123000000000e-01 | 3.820000000000000e-06 | -2.799999999636427e-07 | PASS |
| Eigenvalues | -1.413520000000000e-01 | -1.413520000000000e-01 | 7.070000000000000e-06 | 0.000000000000000e+00 | PASS |
| Dipole Moment | 2.245260000000000e+00 | 2.245260000000000e+00 | 1.120000000000000e-04 | 0.000000000000000e+00 | PASS |