[CP2K-user] [CP2K:21839] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)

[Naina Sethi]

Hi Dr. Beliz,
I tried installing the developer version of CP2K; however, I couldn't 
succeed. I was unable to complete the installation due to an issue with the 
source code of *Sirius*, which is a required dependency for CP2K.
Could you please suggest some solution?

On Wednesday, September 10, 2025 at 7:34:40 PM UTC+5:30 Beliz Gökmen wrote:

> Hi Naina,
> Thanks for reporting this. You can find the updated code in the 
> development version of cp2k <https://github.com/cp2k/cp2k>.
> Best,
> Beliz
>
> On Monday, 8 September 2025 at 05:17:23 UTC-5 Naina Sethi wrote:
>
>> Even with periodic none in subsystem gives same results.
>>
>> On Monday, September 8, 2025 at 2:43:25 PM UTC+5:30 Johann Pototschnig 
>> wrote:
>>
>>> You are still missing the "PERIODIC NONE" in the SUBSYS section:
>>>
>>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC
>>>
>>> There is a warning in your output.
>>>
>>> On Friday, September 5, 2025 at 8:42:47 PM UTC+2 Naina Sethi wrote:
>>>
>>>> Dear Prof. Hutter,
>>>> Is there any mistake in my input setup? Could you please help.
>>>>
>>>> On Monday, August 25, 2025 at 3:05:15 PM UTC+5:30 Naina Sethi wrote:
>>>>
>>>>> I am using CP2K version 2024.3 and attempted to reproduce one of the 
>>>>> sample calculations on the benzene molecule (
>>>>> https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red). However, I 
>>>>> am unable to obtain force constants similar to those that i get from 
>>>>> gaussian. While the vibrational frequencies, IR intensities, and reduced 
>>>>> masses agree perfectly with Gaussian results, the force constants differ 
>>>>> significantly(specifically for lower frequency regime). This discrepancy is 
>>>>> concerning because the magnitude of the force constants is critical for my 
>>>>> work. Could you please advise whether this might be related to changes in 
>>>>> the code since the example was prepared, or if I might be missing something 
>>>>> in my setup?
>>>>>
>>>>> I am attaching the Input and output files from CP2K and gaussian 
>>>>> calculation. Kindly suggest. 
>>>>>
>>>>> Thank you very much for your time and guidance.
>>>>>
>>>>> Best regards,
>>>>>
>>>>>

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