[CP2K-user] [CP2K:21284] frequencies

[Sihem AZIZI]

Dear Jürg and Frederick, Thank you very much for your reply. Yes, I perform 
a geometry optimization calculation before starting the frequency 
calculation, optimizing all the parameters. In response to Jürg : I perform 
an optimization calculation on an isolated organic molecule, setting 
PERIODIC NONE and using POISSON_SOLVER ANALYTIC, followed by a frequency 
calculation.
For now, I'm only studying the isolated molecule; the periodic system will 
follow as soon as I understand how it works.  
The coordinates in the input file are obtained from a geometry optimization 
calculation performed with Gaussian. I took the coordinates as-is from the 
Gaussian output file.
I have attached all the files. Thanks again for your help.
Sihem 
On Friday, March 14, 2025 at 10:49:02 AM UTC+1 Jürg Hutter wrote:

> Hi
>
> are you running using a supercell (periodic) or have you set
> PERIODIC NONE for CELL and POISSON Solver ?
>
> Default is to only remove 3 translations in periodic calculations,
> no rotations will be removed (3 further frequencies).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Sihem 
> AZIZI <sihema... at gmail.com>
> Sent: Thursday, March 13, 2025 10:26 PM
> To: cp2k
> Subject: [CP2K:21281] frequencies
>
> 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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