[CP2K-user] [CP2K:19255] Depolarization modes not zero in Raman module

[oandr...@gmail.com]

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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