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.
| LEVEL16 |
LEVEL 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.
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| 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.
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| RKR1-16 |
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.
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| dParFit16 |
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.
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| dPotFit16 |
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
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| betaFIT16 |
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.
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| APHSHFT |
APHSHFT is a subroutine which calculates quantal phase shifts
at an input-specified collision energy and angular momentum for any input
radial potential energy function which dies off asymptotically faster than
1/r2.
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| Least-Squares Fitting
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A pfd file of some notes about least-squares fitting methodology and
source code for three least-quares fitting subroutinesi are available here.
Last updated: October 1997.
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