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Molecular properties from quantum calculation: a practical guide

Instructor: Irina Paci

Content: The module will focus on learning how to use quantum chemistry packages to calculate molecular properties and reaction mechanisms. A brief introduction on the theoretical background of various quantum chemistry methods will be discussed. The relationships between molecular wave functions and molecular properties will be established. The various QC methods (Hamiltonians and basis sets) will be compared from the point of view of trade-offs between level of approximation and applicability. On the practical side, students will learn a few unix commands to be able to function in a normal supercomputing environment, and will put together and run an QC research project. An introductory quantum chemistry course is expected as background.

Delivery: Eight 90-minute meetings. Four lectures including literature debates, and four practical application meetings, focused on completing a final project.

Assessment: A final report on an individual research project.