PGOPHER
data files (.
pgo files)
contain the rotational constants and other settings required to perform
a simulation. An empty file can be created from the File menu, but it
is normally easiest to modify an existing .
pgo file. For linear molecules
some of the basic ideas are discussed in
Making
a Linear Molecule Data File and
some more complicated examples are linked below:
Modifications to the file (either
modifications to
individual settings and parameters, or more major changes such as
addition or deletion of species, molecules, manifolds, states,
perturbations or transition moments) can then be effected in the
constants window, using the
tree view.
The data file contains a hierarchy of
objects,
to represent the molecules and states involved in the transition; this
works rather like a nested directory structure containing files except
that each level can only contain certain types of object. (The top
level object must be
Species, for example.)
Data files can also be merged to combine spectra.