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The imaginary frequencies with absolute values below 50 cm^-1 likely come from numerical noise, so it's probably safe to ignore them instead of killing the calculation (but we should issue a warning in the logs at least). Since we typically strip frequencies below 100cm^-1 that seems like a correct things to do. But some experimentation and discussion is needed.
See calculation pk=449761.
The text was updated successfully, but these errors were encountered:
The imaginary frequencies with absolute values below 50 cm^-1 likely come from numerical noise, so it's probably safe to ignore them instead of killing the calculation (but we should issue a warning in the logs at least). Since we typically strip frequencies below 100cm^-1 that seems like a correct things to do. But some experimentation and discussion is needed.
See calculation pk=449761.
The text was updated successfully, but these errors were encountered: