Chemistry

Computational Chemistry

Module code: F1047
Level 6
15 credits in autumn teaching
Teaching method: Workshop, Lecture
Assessment modes: Coursework, Unseen examination

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.

Module learning outcomes

  • A knowledge and critical understanding of the principles underlying methods of computational chemistry
  • An ability to explain and use the important types of matrices arising in quantum chemistry
  • Critically assess the various levels of theory (identified from their acronyms) in mainstream computational quantum chemistry
  • Demonstrate a practical understanding of how established techniques of computational chemistry research are used to create and interpret knowledge in the field of chemistry