Description
Introduction to the theory and practice of computational chemistry, including numerical methods, molecular mechanics/dynamics, and electronic structure calculations. Model chemistries will be discussed and compared in lecture along with their range of applicability. Laboratory exercises emphasize learning how to apply a variety of commercial and free software to chemical problems in biochemistry and materials chemistry. Lecture with 3-4 laboratory exercises. Prerequisites: MATH032 PO or MATH060; one year of physics. Co-requisites: CHEM158A PO or by instructor permission.