[CP2K-user] [CP2K:19631] Bulk phase IR Spectra from dipole autocorrelation

[Rajorshi Chattopadhyay]

Hello all,

I am trying to calculate IR Spectra for aqueous sulfate system using DFT. I
understand from the exercises
(exercises:2015_ethz_mmm:infra_red,exercises:2015_uzh_molsim:h2o_md)
that this requires calculating the derivative of the dipole moment and
taking the autocorrelation of it (using the dipole_correlation.f90 program
provided in the exercises). However, I am not able to print out the
derivative of the dipole moment of  my system (the exercises do it for
Classical MD and DFTB).
Is there a way in which I can do it ? The input file and a few lines of the
output dipole file are attached. I thank you in advance for your help and
suggestions.

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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