Computational Chemistry (F1047)
15 credits, Level 6
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.
31%: Practical (Workshop)
30%: Coursework (Problem Set)
70%: Examination (Unseen examination)
Contact hours and workload
This module is approximately 150 hours of work. This breaks down into about 28 hours of contact time and about 122 hours of independent study. The University may make minor variations to the contact hours for operational reasons, including timetabling requirements.
This module is running in the academic year 2020/21. 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.
This module is offered on the following courses: