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plot_spectra

The script enables to plot IR spectra with arbitrary x-axis interruptions and more.

Prerequisites

  • Numpy
  • Scipy
  • matplotlib

Installation

Copy both files anywere you like or make an alias to it.

Usage

plot.py --help

Most options are self explanatory, but some require knowledge about the argument parsing. Go to the example section for more details

Examples

For the main figure of the paper insert here when published, I used the following options:

  ./plot.py spectra_after_tunnelling.csv computed_spectra/cc_dihydroxycarbene_AE-CCSDT_aug_cc-pCVTZ_vpt2.dpt \
  computed_spectra/ct_dihydroxycarbene_AE-CCSDT_aug_cc-pCVTZ_vpt2.dpt Figure1.pdf --plotLimitsX '3800-3200 1600-400' \
  --colors black blue darkgoldenrod \
  --labels 'Diff. spectrum after Tunneling' '\textbf{1cc} VPT2-AE-CCSD(T)/cc-pCVTZ' \
  '\textbf{1ct} VPT2-AE-CCSD(T)/cc-pCVTZ' \
  --invert no no yes --yshift -0.0 -10000.0 4000.0 --yaxisIndex 0 1 1 \
  --plotLimitsY '-0.2-0.2 -10500-4500.0' \
  --assignments 'None None None 1260.0 None None 730.1 None None 3592.4 None 1386.17 1295.6 1148.4 None None 670.0 None' \
  '3286.4 3238.3 1325.6 1275.0 1104.7 1096.7 705.7 658.8 532.6' \
  '3638.608 3362.839 1420.397 1293.912 1130.269 1078.932 740.880 625.794 622.062'

Known issues

  • The assignment does not work reliable
  • Interactive option not fully developted and is just a preview