Input 06-vib_modes_fd.01-ground_state.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -7.648126000000000e-01 | -7.648124300000000e-01 | 3.820000000000000e-07 | -1.699999999660307e-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 |