Computational Chemistry

Catalog description

. Corequisites: CHEM 4020 . This course introduces the background and theory required for the use and understanding of a number of software tools that can assist in solving problems of chemical significance. Systems and dynamics software, as well as a computer algebra system, will be used to solve the differential equations that arise from the study of chemical kinetics. Molecular modeling software will be used to compute a variety of molecular properties using molecular mechanics, semiempirical methods, Hartree-Fock methods, and density functional theory. (Three lecture hours per week)