CHEM 5262. COMPUTATIONAL CHEMISTRY. 2 Hours.
Molecular quantum mechanics. Fundamental principles of quantum mechanics, with a special emphasis on molecular electronic structure theory. Topics covered include molecular mechanics, semi-empirical and ab initio molecular orbital theory, density functional theory, calculation of thermodynamic properties and molecular dynamics. Prerequisite: CHEM 5301 or permission of instructor. concurrent enrollment in CHEM 5168 required.