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IR module is able to calculate IR spectra (frequencies and intensities) from DFTB+ output Hessian and Born charges. In case you want to do solid state TB calculations and obtain an approximate solid state IR spectrum.

demonic-daisy and others added 2 commits October 12, 2022 13:46
Signed-off-by: Julia Kohn <jkohn@thch.uni-bonn.de>
@cplett cplett merged commit 200f481 into grimme-lab:main Oct 12, 2022
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2 participants