POLYRATE POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). POLYRATE-version 7.8.1 is an enhanced version of POLYRATE with improved capabilities for direct dynamics and curvilinear coordinates. The methods used are variational or conventional transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Generalized transition state theory calculations may be carried out using either rectilinear coordinates, non-redundant curvilinear coordinates, or redundant curvilinear coordinates. Zero-curvature, centrifugal-dominant small-curvature, and large-curvature-version 3 (LC3) tunneling methods are included, including tunneling into excited states in the LC3 model, and optimized multidimensional tunneling is also included.

Current Version:   7.8.1 License Type:   Free with restriction, see http://t1.chem.umn.edu/polyrate/lic7.8.1.html

Home Site: http://t1.chem.umn.edu/polyrate/ Source Code Availability:   Yes Available Binary Packages: Debian Package:   No RedHat RPM Package:   No Other Packages:   No Targeted Platforms: Unix (installation script for Linux is included) Software/Hardware Requirements: None

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