Input 04-vib_modes.02-vib_modes.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Vibrational Frequency | 1.422976794490000e+03 | 1.422976794490000e+03 | 7.109999999999999e-08 | 0.000000000000000e+00 | PASS |
| Infrared Intensity | 3.046603000000000e-01 | 3.046609000000000e-01 | 1.520000000000000e-06 | -6.000000000172534e-07 | PASS |
| Dynamical Matrix Entry | -1.827804281210000e-02 | -1.827804281205000e-02 | 5.500000000000000e-14 | -4.999820002460353e-14 | PASS |