dPotFit16 is R.J. Le Roy's program for performing least-squares
fits of a diatomic molecule data set involving one or more singlet,
or doublet-Sigma electronic states, and one or more isotopomers, to
parameters defining analytic potential energy functions for each state.
These potentials may have a variety of functional forms, and the fits
may allow for potential-energy or centrifugal Born-Oppenheimer breakdown
(BOB) corection functions to be included. The data set may consist of any
combination of microwave, infrared or electronic band data, fluorescence
series, binding energies from photoassociation spectroscopy, tunneling
predissociation level widths, and ab initio potential energy function
or virial coefficient values.
A full description of the most recent version of this code has
been published online in J. Quant. Spectrosc. Radiat. Transfer
186, 179 (2016), which is available at
while the corresponding source code and
detailed Program Manual are available as Supplementary "Application"
files at that www link. All future citations regarding use of this code
should refer to this Journal Article,
If you wish to be Registered with the author as
a user of this code, eligible to be sent any future
bug fixes or updates, please fill in the following form
Register dPotFit-16 Registration. Note that the ordering of the
parameter in data input Lines No. 20, 23 and 30, and the definitions of
some of the parameters in input data Line 20, have been changed from those
in earlier versions of this code. In addition, this new version uses
the 2010 values of ħ, and its atomic masses subroutine incorporates
the 2012 version of the atomic mass table.
As ever, I would be pleased to receive information regarding apparent
or real malfunctions of this code or weakness in the documentation,
please contact the author by e-mail: 'leroy AT uwaterloo.ca'
Site owned by R.J. Le Roy, leroy AT uwaterloo.ca.
This page was last updated on