One of my key research activities is the development, testing, documentation and distribution of robust computational research tools for addressing a variety of problems in chemical or molecular physics. These codes are distributed free of charge, subject to the following conditions.
1. Their use should be acknowledged by reference to the University of Waterloo Chemical Physics Research Report and/or literature reference indicated in the associated summary message.
2. This software may not be sold or have any other commercial use made of it without the express written permission of the author.
LEVEL 
LEVEL is a program for calculating eigenvalues and expectation values,
or FranckCondon factors and other matrix elements of arbitrary radial or
effective onedimensional potentials for diatomic molecules or other
effective onedimensional problems.
Last updated: 20 April 2007.

BCONT 
BCONT is a program for calculating bound to continuum
photodissociation cross sections, emission or predissiciation rates of
diatomic molecules from levels of a single bound initial state into continua
associated with one or more final states.
A preliminary version of a substantially updated version of this code
is now available. However, the documentation is not yet complete.

RKR1 
RKR1 is a program which uses the firstorder RKR procedure to invert
diatomic molecule spectroscopic parameter information to determine a
potential energy curve.
Last updated: November 2003.

DParFit 
DParFit is a general purpose program for performing leastsquares fits of
diatomic molecule spectroscopic data sets consisting of any combination of
microwave, infrared or electronic vibrational bands, fluorescence series,
photoassociation spectroscopy binding energies and/or input Bv values,
involving one or more spinsinglet or doubletsigma electronic states and
one or more isotopomers, to parameterized expressions for the level
energies.
Last updated: 2 August 2005.

DPotFit 
DPotFit is a general purpose program for using leastsquares fits to
diatomic molecule spectroscopic data sets consisting of any combination of
microwave, infrared or electronic vibrational bands, fluorescence series,
and/or photoassociation spectroscopy binding energies, involving one or
more spinsinglet or doubletsigma electronic states and one or more
isotopomers, to determine analytic potential energy and BornOppenheimer
breakdown radial strength functions.
Last updated: 12 April 2013

betaFIT 
betaFIT is a program which performs leastsquares fits of a
usersupplied set of onedimensional (radial) potential function values to
any of four different types of analytic potential function forms: the
Expanded Morse Oscillator (EMO), the Morse/LongRange (MLR) or extended
Morse/LennardJones (MLJ) potential, the Double Exponential/LongRange (DELR)
potential, and a wide variety of polynomial functions including the Dunham,
SimonsParrFinlan, OgilvieTipping and Surkus `GPEF' expansions.
Last updated: 19 March 2013.

APHSHFT 
APHSHFT is a subroutine which calculates quantal phase shifts
at an inputspecified collision energy and angular momentum for any input
radial potential energy function which dies off asymptotically faster than
1/r2.

LeastSquares Fitting
. 
A pfd file of some notes about leastsquares fitting methodology and
source code for three leastquares fitting subroutinesi are available here.
Last updated: October 1997.
