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cheminfo-py
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xtbservice
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Handle negative frequencies
#3
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kjappelbaum
closed
3 years ago
kjappelbaum
commented
3 years ago
[ ] If negative frequencies too large either return error or retry optimization once (but this is tricky, better just return error)
[ ] If negative frequencies small, return a warning
kjappelbaum
commented
3 years ago
handled with warning in the output