[CP2K-user] [CP2K:17267] problems with harmonic frequency calculations

[Alexandra Tsybizova]

Dear all, 

I have been trying for a while to calculate a harmonic IR spectrum of a big 
ion with cp2k, however, I keep getting weird results. 

Here are my input and .mol files from my last run. Am I missing something 
in the input? 

Thank you and best regards,
Alexandra 

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