General order of topics:

Potential Energy Surfaces

• the adiabatic and Born Oppenheimer approximations
• location of minima and transition states
• evaluation of spectroscopic constants and thermodynamics
• extracting kinetics from potential energy surfaces

Solutions of the electronic Schrödinger equation

• ab initio methods (Hartree-Fock, configuration interaction, perturbation theory, coupled cluster, etc.)
• 1-particle basis sets (Pople-style, atomic natural orbital, correlation consistent, etc.)
• density functional theory
• semi-empirical methods (briefly)
• relativistic corrections
• solvation/continuum models

Simulation methods

• potential energy functions
• molecular dynamics
• Monte Carlo

Graded course work:

There will be one semester project (details to be announced) and a final of the take-home variety. During the semester several journal articles will be assigned for reading and 3-4 quizes will be given at random times that will cover your analysis of these articles. Thus it is very important to spend some time on these papers before class. There will also be one paper (4-6 pages) due at the time of the final that will involve the analysis of a theoretical paper relevant to your group's research program. Lastly, a small amount of your grade (~10%) will be based on your participation in classroom discussions.