Comments (5)
Hey @tkpiskorz
Can't say I'm too surprised with this. Neither the opt or normal mode analysis is fully deterministic. ORCA also has access to higher precision quantities. What's the ORCA<->Gaussian difference like?
Also, frequencies at DFT are wrong by ~50 cm-1 so π€·πΌ (ref. e.g. https://arxiv.org/pdf/2302.04448.pdf)
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Thanks for quick answer. I am using frequencies to determine bond force constants for MM. The small diffrences are not that important. However, when it changes sign to negative, I am worried that negative frequencies will result in negative bond force constants. Maybe I should not be that worried (as they will contribute only a little).
[edit] :sorry did not mean to close it
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However, when it changes sign to negative, I am worried that negative frequencies will result in negative bond force constants
Oh yes βΒ that would be very bad!
What's the reason for not computing the force constants numerically and so avoiding horrible coupling(?)
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did you get any further on this @tkpiskorz ? I'm inclined to say this isn't a bug..
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No, I have not managed that, but thanks!
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