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POLYRATE


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OS: Linux, ...

License: Freeware, Registration





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 2008 can perform variational transition state theory (VTST) calculations on reactions with both tight and loose transition states. For the former there are options to use curvilinear coordinates along a minimum energy path or a variationally optimized reaction path and to add multidimensional tunneling contributions by means of a transmission coefficient; the treatment of loose transition states is based on variable-reaction-coordinate VTST with multifaceted dividing surfaces.

http://comp.chem.umn.edu/polyrate/



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