The following is a reproduction of the late Robert J. LeRoy's computer programs and documentation. His obituary may be viewed here. All references in the code/documentation for support are currently deprecated.
"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:
- 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.
- This software may not be sold or have any other commercial use made of it without the express written permission of the author."
LEVEL16 is a program for calculating eigenvalues and expectation values, or Franck-Condon factors and other matrix elements of arbitrary radial or effective one-dimensional potentials for diatomic molecules or other effective one-dimensional problems. Last updated: 11 August 2016.
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.
RKR1-16 is a program which uses the first-order RKR procedure to invert diatomic molecule spectroscopic parameter information to determine a potential energy curve. Last updated: 11 August 2016.
dParFit16 is a general purpose program for performing least-squares fits of diatomic molecule spectroscopic data sets consisting of any combination of microwave, infrared or electronic vibrational bands, fluorescence series, photo-association spectroscopy binding energies and/or input Bv values, involving one or more spin-singlet or doublet-sigma electronic states and one or more isotopomers, to parameterized expressions for the level energies. Last updated: 11 August 2016.
dPotFit16 is a general purpose program for using least-squares fits to diatomic molecule spectroscopic data sets consisting of any combination of microwave, infrared or electronic vibrational bands, fluorescence series, and/or photo-association spectroscopy binding energies, involving one or more spin-singlet or doublet-sigma electronic states and one or more isotopomers, to determine analytic potential energy and Born-Oppenheimer breakdown radial strength functions. Last updated: 11 August 2016
betaFIT16 is a program which performs least-squares fits of a user-supplied set of one-dimensional (radial) potential function values to any of four different types of analytic potential function forms: the Expanded Morse Oscillator (EMO), the Morse/Long-Range (MLR), the Double Exponential/Long-Range (DELR) potential, and a wide variety of polynomial functions including the Dunham, Simons-Parr-Finlan, Ogilvie-Tipping and Surkus `GPEF' expansions. Last updated: 11 August 2016.
Least-Squares Fitting: A pdf file of some notes about least-squares fitting methodology and source code for three least-squares fitting subroutines are available here. Last updated: October 1997.