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irras
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Benedikt Flöser 58f35b2ca4 exmaple image 1 year ago
examples exmaple image 1 year ago
LICENSE.txt added license 1 year ago
README.md exmaple image 1 year ago
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irras_gui.py first commit 1 year ago
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README.md

IRRAS

This repo provides a utility program to overlay experimental and calculated IR or IRRA spectra. Only spectra calculated with ORCA are supported, however.

irras_angle.py provides a command line tool, irras_gui.py is a GUI with both having the same functionality. The GUI is the recommended way of interaction.

Features:

  • Baseline shifting of experimental spectra
  • Scaling factors for calculated spectra
  • Variable linewidth for calculated spectra
  • Variable number of points for calculated spectra
  • Displaying x-, y- and z-polarized components of calculated spectra
  • Saving plot to file

IRRAS example usage