CHEM 652 - Computational Chemistry

Units: 3
Theory and application of molecular-scale simulation techniques for molecules, clusters, and condensed phases. Introduction to the use of computational chemistry codes and molecular visualization tools.

Prerequisites: CHEM 651 with grade C- or better.
Possible Instructional Methods: On-ground.
Grading: A-F grading only.
Student Learning Outcomes - Upon successful completion of this course students will be able to:

Formulate and apply mean-field theories (Hartree-Fock, density functional theory) for the electronic structure of molecules.
Assess the performance of density functional approximations for electron correlation.
Utilize computational chemistry codes to perform total energy, geometry optimization, transition state search, and property calculations for small molecules.
Illustrate and analyze simulation results using molecular visualization tools.