Computational Chemistry Lab

Catalog description

This course will provide students with a means to explore various methods in computational chemistry. Basic computational methods will be developed from first principles and these methods will then be tested using various modeling and computational software packages. Methods will include, but are not limited to, molecular mechanics, semi-empirical molecular orbital calculations, ab initio methods, and density functional calculations. Students will be exposed to various computational software packages and the strengths and limitations of each methodology will be explored. The course will meet in a computer laboratory for two for three-hour lab periods a week.