- 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
format.
- 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.
See here for a detailed list of changes, including notes on upgrading from previous versions.
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.
