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phonopy-vibspec

Purpose

Simulate IR and Raman spectra. This requires the phonon eigenvalues and eigenvectors, wich are readily obtained from Phonopy. Then, calculation(s) of the dielectric matrix provide the IR and Raman intensities (see 10.1039/C7CP01680H).

Note: this is actually a simpler (and packaged!) version of Phonopy-Spectroscopy. The main difference with the latter is that this package does not include phonon line widths (and thus does not require phono3py). If you are interested in that (or polarized Raman), use their code instead :)

Installation, usage, & contributions

See DOCUMENTATION.md.

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Simulate IR and Raman spectra with Phonopy

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