[CP2K-user] [CP2K:16738] PBC (periodic boundary condition)

[Thomas Kühne]

Dear Cobra, 

both options are possible. For a periodic system, simply don’t 
forget to activate VIBRATIONAL_ANALYSIS/FULLY_PERIODIC. 

Best, 
Thomas

> Am 19.03.2022 um 09:23 schrieb Theoretical Molecular Modeling <gaussianbilgi at gmail.com>:
> 
> Hello dear cp2k users
> Does the cp2k program calculate infrared vibration in the PBC (periodic boundary condition) phase or does it only do it in the gas phase?
> best ,
> 
> Cobra
> 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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