Computational Chemistry (F1047)

15 credits, Level 6

Autumn teaching

The aim of the module is to provide a guide to the various levels of theory (with their associated acronyms) appearing in the rapidly expanding field of computational chemistry, with a particular emphasis on quantum chemical methods.

The module will start with the concept of a potential energy surface (stationary points, the Born-Oppenheimer approximation, etc), the types of computation normally performed, and the basic quantum mechanics of electrons and nuclei in molecules. The solution of the Schrodinger equation under different approximations will then be explored.

Teaching

64%: Lecture
36%: Practical (Workshop)

Assessment

30%: Coursework (Problem Set)
70%: Examination (Unseen examination)

Contact hours and workload

This module is 150 hours of work. This breaks down into 28 hours of contact time and 122 hours of independent study.

This module is running in the academic year 2019/20. We also plan to offer it in future academic years. It may become unavailable due to staff availability, student demand or updates to our curriculum. We’ll make sure to let our applicants know of such changes to modules at the earliest opportunity.