Computational chemistry is widely used as a tool in chemistry and molecular sciences. Quantum Chemistry (this course) and Molecular Modelling (NWIMOL SM297) are sub branches of computational chemistry. Quantum chemistry is based on finding approximate solutions of the electronic SchrÃ¶dinger equation whereas molecular modeling relies on forcefields and classical mechanics.
The first part of the course concerns HartreeFock theory. This approximate method has many limitations, but it is the starting point of nearly all wave function based methods. In the lectures a derivation will be given. In the computer course the student will learn the practical aspects of performing quantum chemistry calculations.
In the second half of the course an introduction will be given to Density Functional Theory and its applications. A wide variety of DFT based methods exist and these methods are used in a wide variety of chemical problems. The theory will be addressed in the lectures and the applications in the computer course. The course will also discuss electon correlation and give a short overview of wavefunction bashed methods that include electron correlation.
Instructional Modes
