This course illustrates how computers can be used to solve chemical problems numerically. Explicitly, we will write computer code to numerically solve anharmonic vibrations, find equilibrium geometries, and normal mode vibrations of polyatomic molecules. This is used to predict vibration absorption spectra that can be observed experimentally, or to compute contributions to the partition function. You will learn numerical methods and gain handson experience translating a chemical problem into computer code, converging numerical results, and exploiting symmetry and using basisset contractions to speed up numerical calculations.
Basic programming skills for example in MATLAB or Python are required.
Instructional Modes
