[DFTB-Plus-User] ir spectra calculation: tutorails

daniele.veclani at isof.cnr.it daniele.veclani at isof.cnr.it
Mon Aug 9 10:19:03 CEST 2021


Dear users,

I am Daniele Veclani and I'm new users of the DFTB+ software. I would 
like to know where I can find information, or a tutorial, to calculate 
the IR spectrum of a molecule using the DFTB+ software?

If anyone could offer some information about this topic, or an example 
of an input file which can be used to calculate the IR spectra, I’ll be 
very appreciated.

Best regerds,
Daniele Veclani.


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