METHODS IN COMPUTATIONAL CHEMISTRY

Undergraduate

In this class we will review the theoretical foundations of quantum mechanics as well as undergo practical investigations of real-world chemical problems using modern quantum chemical software. Topics include methods in first principles simulations such as Hartree-Fock, perturbation theory, configuration interaction, coupled cluster and density functional theories in addition to more approximate methods such as semi-empirical approaches and molecular mechanics force fields. PREREQUISITE: Chemistry 3310 with a minimum of 60% Three lecture hours a week