3.0

Average Course Rating

This course provides an introduction to the state-of-the-art computational chemistry.The course integrates the basics about molecular electronic structure theories and the corresponding computational aspects and practice in chemical applications. The discussions of theories cover the modern quantum-chemical methods, ranging from mean-field methods (Hartree-Fock method and density-functional theory) to post mean-field methods for treating electron-correlation effects (configuration interaction and coupled cluster). Demonstrative calculations and computer lab practice are designed to deal with the computation of energetic properties (e.g., heat of formation, bond dissociation energy, reaction activation energy, etc) and structural properties (geometry, vibrational frequencies, etc) of representative molecular systems using standard quantum chemistry program package (the Gaussian program, most probably). The class will conclude with a report and presentation on a piece of recent computational work pertinent to the student’s research interests.