Making a Linear Molecule Data File

A simple linear molecule file can be generated from File, New, Linear Molecule. This initializes the program for a molecule with a band origin of 1000 cm-1and B' = B'' = 1 cm-1. To adjust the constants (and set the type of vibronic transition) use select View, Constants. Most constants and settings can be left unchanged at their default values (and indeed should be unless you need a specific effect) but the ones that must normally be changed are adjusted as follows:
For details of the Hamiltonian used, see the section on the Linear Molecule Hamiltonian.