Tutorial Details: Chemical Dynamics with POLYRATE
|Date:||Thursday, April 28, 2005, 01:00 pm - 03:00 pm|
|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|