Computational Chemistry and Molecular Modeling

3 units

Lectures will cover the background, practice and applications of computational chemistry to the modeling of the structures and chemical reactions of organic molecules. Different levels of calculation will be presented, from molecular mechanics calculations and Hhckel molecular orbital theory, through semi-empirical and ab initio self-consistent field calculations with correlation energy corrections, and density functional theory. Hands-on experience performing calculations is an important element in this course.