[CP2K-user] [CP2K:17268] problems with harmonic frequency calculations

[Krack Matthias (PSI)]

Dear Alexandra

You should set “PERIODIC none” in the &CELL<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#list_PERIODIC> and in the &POISSON<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html#list_PERIODIC> section, if you have a molecular system. Did you check if the SCF runs converged properly, because otherwise the finite differences and thus the Hessian matrix elements are spoiled.

Best regards

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Alexandra Tsybizova <alexandratsybizova at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 4 July 2022 at 11:57
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17267] problems with harmonic frequency calculations

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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