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Updated RKR Program and Documentation
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An updated version of the first-order RKR program of R.J. Le Roy , and the
associated program manual, are now available from the "Computer Programs" link
on the WWW site http://leroy.uwaterloo.ca . Enhancements include:
* A complete table of accurate atomic masses is now included in a data
subroutine.
* In addition to pure Dunham or near-dissociation expansions (NDEs) for
representing the vibrational energies and rotational constants, a user may
choose to use Tellinghuisen's [J.Chem.Phys. 118, 3532 (2003)] "MXS" mixed
Dunham/NDE functions.
* The input data file is simplified and the output somewhat clarified.
* The program manual contains an expanded discussion of the numerical
methodology and of the "Kaiser correction", which attempts to partially
take account of higher-order semiclassical corrections.
--
Robert J. Le Roy
Professor of Chemistry
University of Waterloo Phone: (519)888-4567, X-4051
Waterloo, Ontario N2L 3G1, Canada FAX: (519)746-0435
www: http://leroy.uwaterloo.ca e-mail: [log in to unmask]
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