[CP2K-user] [CP2K:19358] Re: Depolarization modes not zero in Raman module

[Matt Watkins]

Quick comments on the basic setup:
Your geometry is perhaps not very tightly optimized? Did you use the exact 
geometry you get from Gaussian (presumably using symmetry).
Your box size is not quite large enough to fully converge the MT poisson 
solver - this might give slight artifacts as your molecule is not quite 
aligned along the axes (I think).
Matt


On Wednesday, 11 October 2023 at 15:16:25 UTC+1 oandr... at gmail.com wrote:

> Any suggestion from the CP2K group on how to reproduce the Gaussian 
> calculation within CP2K
>
> best
> Andres Ortega-Guerrero
> El jueves, 14 de septiembre de 2023 a la(s) 11:49:40 UTC+2, 
> oandr... at gmail.com escribió:
>
>> Dear Cp2k group, 
>>
>> I am trying to reproduce the results of the IR/Raman spectra calculations 
>> from Gaussian in CP2K. 
>> In gaussian I used (PBE - 6-31G) 
>> In my cp2k simulations i dont get some vibrations to have the 
>> depolarization ratio to be zero (like in Gaussian).
>> Though my basis set arent the same, I was wondering if you could help me 
>> to point out a better parameter selection or if i should do my tests with 
>> different functionals (hybrid? or a meta GGA?)  ?
>>
>> I took the liberty to add my inputs and outputs
>> best
>>
>>
>> Andres Ortega-Guerrero 
>>
>

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