PGOPHER, a general purpose program for the simulation of molecular rotational spectra

PGOPHER is a general purpose program for simulating and fitting rotational spectra. It represents a distillation of several programs written and used over the past decade or so within the Bristol laser group and elsewhere, and the current version 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. (Note that previous Bristol PGOPHER program handled linear molecules only.) 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 or band contours.