[CP2K-user] [CP2K:21283] Re: frequencies

[Frederick Stein]

Dear Sihem,
Can you provide more details on your computational setup? Have you 
optimized all parameters of your setup (box size, CUTOFF, EPS_DEFAULT, 
...)? Had you run a geometry optimization before you started the frequency 
calculation with CP2K?
Best,
Frederick

Sihem AZIZI schrieb am Freitag, 14. März 2025 um 10:04:04 UTC+1:

> Dear all,
> I'm trying to calculate the frequencies of an organic molecule, and each 
> time I get two or three negative values. I don't understand why. When I do 
> the same thing with Gaussian, all the values ​​are positive. Can you help 
> me? Thank you.
>

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