Molecular Modelling

Full course description

This practicum will introduce students to the basics of computational chemistry via a series of different calculations carried out with Gaussian software. Among others, students will learn how to run Hartree- Fock and Density Functional Theory (DFT) single point calculations and how to include the electron correlation energy via Møller–Plesset second-order perturbation theory. Equally, they will learn to optimize the geometry of molecules, calculate infra-red spectra, study reaction paths and find the transition states. Moreover, they will be instructed to compute potential energy surfaces, consider solvent effects, and calculate rate constants.

Course objectives

To demonstrate as to what can be achieved using molecular modelling software;
To identify the most appropriate basis sets for solving different problems;
To extract via calculations a variety of measurable properties (HOMO/LUMO, transition states, energies, electron densities…);
To interpret the results of calculations and draw conclusions as to how a reaction will proceed;
To study transition states and their relevance in chemistry.

Prerequisites

None

Co-requisites

CHE3006

Quantum Chemistry

Molecular Modelling