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Vibrational Partition Function

This is used to calculate the vibronic part of the partition function using an independent Vibrating Molecule object. This allows levels not included in the full calculation to be taken account of when calculating the overall partition function and thus the fraction in any one state. To set this up, set up a calculation for the vibronic energy levels in a separate file, then create a vibrational partition function object in the original file (right click on the molecule object and select "Add New...") and then copy and paste the vibrating molecule object from the separate file under the vibrational partition function object. The overall partition function is then scaled by the ratio of the vibronic partition function summed over all levels to the same sum, but only including levels below ESwitch. See The B-X Transition in CH3 for an example of this in action.


Active If true, use this to generate the partition function


ESwitch Vibronic levels with energies below this are assumed to be included in the rovibronic calculation