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Including IR module for DFTB+ output #704

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merged 2 commits into from
Oct 12, 2022
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demonic-daisy
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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.

@cplett cplett merged commit 200f481 into grimme-lab:main Oct 12, 2022
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