[CP2K-user] [CP2K:19356] Re: Depolarization modes not zero in Raman module

[oandr...@gmail.com]

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 
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a0b23aaa-46d3-45f3-a0f3-1c2e84b4ddedn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/61fc0e2f/attachment.htm>