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Tutorial Details: Chemical Dynamics with POLYRATE

Date: Thursday, April 28, 2005, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Benjamin J Lynch, MSI

POLYRATE is a program designed to calculate chemical reaction rate constants on the basis of transition state theory and variational transition state theory.

This tutorial will cover the basic knowledge required to calculate a reaction rate constant with POLYRATE. It will cover some of the reaction-path following methods as well as the methods for incorporating quantum effects. Finally, we will give a few pointers on running programs that interface with POLYRATE.

Prerequisites: General chemistry and Unix knowledge