Topics in Physical Chemistry: Computational Quantum Chemistry

This course is an introduction to modern computational quantum chemistry methods. The lectures cover Hartree-Fock theory, density functional theory, geometry optimizations, thermochemistry, vibrational spectra, transition states, minimum energy paths, continuum solvation models, electron correlation methods, modeling excited states, molecular mechanical force fields, and molecular dynamics. Special emphasis is on the hands-on use of computational packages for current applications spanning organic, inorganic, and biochemical reactions. In the second part of the course, each student works on an independent computational project.