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.

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With Regards,

Rajorshi Chattopadhyay,

PhD Researcher in Mineralogy/Crystallography,

Institut für Geologie und Mineralogie,

Universität zu Köln, Germany