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Add validation for normal modes #14

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danielhollas opened this issue Nov 4, 2024 · 0 comments

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danielhollas commented Nov 4, 2024

Make sure that the number of normal modes is 3N-6 or 3N-5
Error out for negative frequencies (but have an option to ignore small negative frequencies).
Make sure that the maximum frequency is reasonable (10000 cm^-1 perhaps). Anything above might indicate mismatch in units
See if we can validate vibrational displacement vectors somehow? (at the very least size must equal to number of normal modes)
Anything else??

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