Developing a Nudged Elastic Band Program for Gaussian09
Professor Haiying He
Arts and Sciences
When researching chemical reactions it is often difficult to experimentally determine the kinetics of the molecules in the reaction. There are certain experimental methods that can be used to attempt to determine the intermediate structures of the reaction going from reactants to products, but these methods are expensive and difficult. A much cheaper, and faster alternative is to use molecular simulation software to simulate the reactants and products and then use a Nudged Elastic Band method to theoretically determine the lowest energy pathway, i.e. the most likely, for the molecules to take when moving from the reactants to the products. The goal of this project was to write a Nudged Elastic Band program that interfaces with Gaussian09, the current molecular simulation program used by a couple of research groups at Valparaiso University. By writing this program, functionality is added to Gaussian09, which can be customized and provide valuable insight into chemical reactions that are of interest to students and faculty at Valparaiso University.
Tiessen, John Eric, "Developing a Nudged Elastic Band Program for Gaussian09" (2016). Symposium on Undergraduate Research and Creative Expression (SOURCE). 501.
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