Course Description

CH444 Computational Chemistry 0.5

Introduction to the theory and practice of computational methods in chemistry. Review of quantum chemistry and methods for the calculation of electronic wave functions. Potential energy surfaces: equilibrium and transition state geometries. Fundamentals of molecular mechanics, semi-empirical and ab initio methods. Aspects of molecular spectroscopy. (Lab exercises will be conducted using available computer software.)

Prerequisite: CH200*, CH313.

Comments to the Editor: M. Watson, Office of the Registrar