Computational Chemistry

Catalog description

This class introduces students to different computational methods and models to study electronic structure of molecules and materials. The topics that will be covered include Hartree-Fock, density functional theory, Moller-Plesset perturbation theory, coupled cluster and semi-empirical methods such as Huckel and expended Huckel calculations. The laboratory activities include computational experiments to illustrate the applicability of computational methods to chemistry, bio-sciences, and materials chemistry. These experiments will be carried out on Linux and UNIX-based workstations.