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
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