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Computational Methods (CHT316)

This module builds on the introductory computing module to extend the range of problems tackled into areas of current relevance for molecular modelling. More complex algorithms and program structures will be introduced, along with tools for managing, compiling and testing large programs, with constant focus on tackling real chemical problems to reinforce concepts met in theoretical modules.


Introduction to programming through a series of exercises that span the key methods of computational chemistry, and develop skills in mathematics, numerical computing and data handling. This will include Hartree-Fock theory for simple molecules; molecular dynamics and Monte Carlo simulation of ideal and real gases; molecular mechanics of simple organic molecules; 1-dimensional quantum dynamics