[CP2K-user] [CP2K:21840] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)

[Beliz Gökmen]

Hi Naina,

Could you please share the exact steps you took for compiling CP2K including the configuration you used?

Best,
Beliz

> On 16 Sep 2025, at 09:01, Naina Sethi <sethinaina336 at gmail.com> wrote:
> 
> 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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