4 Apr 2017: Paper describing Automatic Fitting as implemented in version 10.0 now available on line: "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.
Version 10.0.505 (14 Feb 2017): Formal release of version 10. The major new feature is Automatic Fitting as described in "Automatic assignment and fitting of spectra with PGOPHER", but there are many other improvements and fixes, including faster handling of large problems and importing large files with spectra. See the release notes for a more detailed list of changes. As ever, .pgo files from older versions will work without modification in the new version, except in a few unusual cases, which will give a warning message on loading. The .pgo files remain essentially compatible with older versions, though expect warning messages if newer features are used. The doi for version 10.0 is doi:10.5523/bris.160i6ixoo4kir1jxvawfws047m
Version 9.1.100 (8 Jan 2016): Formal release of version 9. In addition to the new features listed below, a comprehensive tutorial Walkthrough of Simulating and Fitting a Simple Spectrum has been added to the documentation, including an N2O sample spectrum to work with, and other new features include Custom Width Functions to provide a simple empirical way of specifying quantum number dependent line widths and intensities and a significant rework of the Transitions Window to allow selection by more quantum numbers and other options. See the release notes for a more detailed list. As ever, .pgo files from older versions will work without modification in the new version, except in a few unusual cases, which will give a warning message on loading. The ..pgo files remain essentially compatible with older versions, though expect warning messages if newer features are used
Version 9.0.101 (5 July 2015): Update of Mac version only, to avoid hard crash on some error messages. Mac users should update. Minor updates to documentation also.
Version 9.0.100 (17 June 2015): Draft release of version 9. New features include faster calculations for larger problems, Loomis-Wood plots, a wider selection of units for calculated quantities (for example Angstroms and Oscillator Strength), a Vibrational Partition Function for calculating complete partition functions, a Check Derivatives command to assess the accuracy of numerical derivatives, other tools to assist in fitting and many other smaller improvements and bug fixes. See the release notes for a more detailed list. .pgo files from older versions will work without modification in the new version, except in a few unusual cases, which will give a warning message on loading. A permanent DOI will be made available for the new version shortly. Bug reports welcome to email@example.com.
26 Jan 2015: If simulating hyperfine structure on a molecule with equivalent nuclei, then the statistical weights are not calculated correctly if equivalent spin 0 nuclei are explicitly included in the calculation. This is fixed in version 8.0.308; for earlier versions simply delete any nucleus objects with spin zero. The documentation on how to handle equivalent nuclei when calculating hyperfine structure has also been clarified - see linear and asymmetric top documentation.
20 Nov 2014: Versions before 8.0.258 swapped the +l and -l labels in symmetric tops for levels of E2 and E5 vibronic symmetry (not rovibronic symmetry) as compared to the definition given by Hoy and Mills J. Molec Spectrosc. 46, 333 (1973). The calculated energy levels and intensities are not affected, just the labels of the states. This is fixed in the deveopment versions; note input files for fitting produced by or for older versions may require adjustment for degenerate vibronic states in the affected point groups (D4d and other groups with 5 fold or higher rotation axes).
23 July 2014: In addition to the website, PGOPHER can now be cited via a permanent digital object identifier, doi:10.5523/bris.huflggvpcuc1zvliqed497r2.
23 April 2014: Two bugs have been found concerning simulating Stark and Zeeman effect spectra. Spectra in the presence of external fields involving symmetric tops with degenerate vibronic states included spurious extra transitions, and the M dependence of the intensity of multiphoton transitions, or ordinary transitions with random polarisation, was calculated incorrectly. These have been fixed in development versions above 8.0.186.
Version 8.0.102 (11 December 2013): Minor update to fix crashes in energy level plots in the Mac version, and some issues with vibrational calculations. See the release notes for a more detailed list of problems fixed; there are no new features
- Custom population functions, allowing an essentially arbitrary function to be used as an alternative to the Boltzmann distribution.
- Flexible use of HITRAN and ExoMol linelists.
- Axis switching effects
- Custom transition moment functions to allow for Herman-Wallis factors
- Tweaks for Mac usage, including more (Mac) standard shortcut keys and dropping of files onto main window.
- 64 bit version now part of the standard release,
larger calculations to be performed.
PGOPHER is a general purpose program for simulating and fitting rotational, vibrational and electronic spectra. It represents a distillation of several programs written and used over the past decade or so within the Bristol laser group and elsewhere, but is a re-write from scratch to produce a general purpose and flexible program. PGOPHER will handle linear molecules and symmetric and asymmetric tops, including effects due to unpaired electrons and nuclear spin, with a separate mode for vibrational structure. The program can handle many sorts of transitions, including Raman, multiphoton and forbidden transitions. It can simulate multiple species and states simultaneously, including special effects such as perturbations and state dependent predissociation. Fitting can be to line positions, intensities or band contours.