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, allowing
larger calculations to be performed.
5 Aug 2013: Very low temperatures (~0.01 K or less) could cause some transitions to be missed if Tspin is not the default. Versions after 7.1.459 show an error message in these circumstances.
15 Mar 2013: Incorrect values for the Einstein A coefficient can be displayed if the plot units are different from the calculation units. This is fixed in versions after 7.1.325; for older versions just make sure the plot units and calculation units are the same when A is required.
28 Jul 2011: Selected transitions are omitted for simulations of the unusual symmetric top point groups C3h...C6h (involving states with E symmetry) and S4...S12 (for non totally symmetric states). An initial fix has been made in version 7.1.217 and above.
7 Feb 2011: An issue with simulating spectra with equivalent nuclei has been discovered. It arises if either:
- Hyperfine structure is simulated, and there is more than one pair of equivalent nuclei. Fixing this has required a change in statistical weight settings - see Hyperfine structure in the B-X transition in I2 and Stark effect in (NO)2 for examples.
- The Zeeman or Stark effect is being simulated, and statistical weights are not equal.
The issues have been fixed in version 7.1.145 and above.
13 September 2010 - Version 7.1: Bug fix release - In the vibrational only mode, linear molecule Franck-Condon factor calculations for states with non zero vibronic angular momentum had incorrect intensities, as the degeneracies were not properly accounted for. A few other minor issues have also been fixed.
- Interactive adjustment of parameters with the mouse.
- Fits to combination differences.
- Uncertainties in calculated line positions can now be estimated from the results of least squares fitting. This is enabled by the ShowEstUnc setting at the top level.
- A separate nuclear spin temperature can be set, Tspin, to model the non equilibration of nuclear spin states on cooling, such as the ortho and para states in H2.
- Alternative, simplified line list
- A command line version of PGOPHER is also now available,
with text or Binary format output.
This is particularly suitable to using PGOPHER with other programs.
- Doppler double peak line
shape, as often found in Fourier transform
microwave spectroscopy which can be used in addition to the standard
Gaussian, Lorentzian and Voigt line shapes.
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.