The course focuses on learning the principles of computational chemistry and computer-based molecular design. Both molecular mechanical and quantum mechanical models are covered. Students will learn a variety of commonly used techniques, such as geometry optimization, location of transition states, conformational analysis, and the prediction of molecular and spectroscopic properties. Students will learn basics of implementing key algorithms, such as Newton-Raphson minimization, and normal mode analysis of vibrational motions.
Students also will become familiar with different software packages, including MOLDEN for general model building, Gaussian, Dalton and PSI4 for quantum chemical calculations, TINKER for general molecular mechanics calculations, and BOSS for liquid simulations.
Students who complete the course are expected to be able to ask questions that can be solved with modern computational approaches and choose right computational tools to assist in their current or future research.