Computational Chemistry

Catalog description

An introduction to computational methods in electronic structure. Molecular mechanics, semiempirical molecular orbital calculations, ab initio, post Hartree-Fock, density-functional theories, and hybrid approaches will be addressed. Continuum solvation calculations will be considered, time permitting. Offered as CHEM 342 and CHEM 442 . Prereq: CHEM 223 or CHEM 323 .