PGOPHER

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Citing PGOPHER

• PGOPHER, A Program for Simulating Rotational, Vibrational and Electronic Spectra, C. M. Western, Journal of Quantitative Spectroscopy and Radiative Transfer, 186 221-242 (2017) doi:10.1016/j.jqsrt.2016.04.010. The accepted manuscript is also available.
• Automatic and Semi-Automatic Assignment and Fitting of Spectra with PGOPHER. C. M. Western and B. E. Billinghurst, Physical Chemistry Chemical Physics, 21 13986 - 13999 (2019), doi:10.1039/c8cp06493h. The accepted manuscript is also available.
• Automatic Assignment and Fitting of Spectra with PGOPHER. C. M. Western and B. E. Billinghurst, Physical Chemistry Chemical Physics, 19, 10222 - 10226, (2017), doi:10.1039/c7cp00266a. The accepted manuscript is also available.
• PGOPHER, A Program for Simulating Rotational, Vibrational and Electronic Spectra, C. M. Western, University of Bristol, http://pgopher.chm.bris.ac.uk
• PGOPHER version 10.1, C. M. Western, 2018, University of Bristol Research Data Repository, doi:10.5523/bris.3mqfb4glgkr8a2rev7f73t300c.

The last item provides a permanent link with a digital object identifier (DOI) to a specific version. Updated versions will have a new DOI. The previous versions are available from:

• PGOPHER version 10.0, C M Western, 2017, University of Bristol Research Data Repository, doi:10.5523/bris.160i6ixoo4kir1jxvawfws047m.
  
• PGOPHER version 9.1, C M Western, 2016, University of Bristol Research Data Repository, doi:10.5523/bris.1nz94wvrfzzdo1d67et0t4v4nc.
  
• PGOPHER version 8.0, C M Western, 2014, University of Bristol Research Data Repository, doi:10.5523/bris.huflggvpcuc1zvliqed497r2.
  

• The .pgo file(s) used in the paper. PGO files are actually text files in XML format, so do not normally require special handling. If the file is not acceptable to the journal as is, try renaming to .xml (which can be read directly by PGOPHER) or .txt (which will require renaming to load into PGOPHER).
  
• If fitting, the fit log file (from the log window) run with PrintLevel = Detail. This will ensure all the potentially important additional information is included, such as the correlation matrix and matrix elements used. This can be set in the log window, or in the top level object in the constants window.
  
• Similarly a calculated line list should be run with PrintLevel = Detail, or select "Info+Text" if using "File", "Export".