On successful completion of this module, students should:
• Understanding of potential energy surfaces, important points, basic optimisation and molecular dynamics. (3)
• Understand at a basic level the Hartree-Fock approach its approximations (3)
• Know the definition of correlation, where it is important and the key aspects of post-HF approaches which include correlation (MP2, CI, MCSCF, CC) (3)
• Basic understanding of Density Functional Theory (LDA / GGA / Hybrid) and its differences compared to wavefunction approaches (i.e. Hartree-Fock) (3)
• Detailed knowledge of different types and naming of basis sets including minimal, double /triple zeta, split-valence, polarisation and diffuse functions. (2)
• Be able to choose an appropriate methods for a particular problem based on analysis of the performance of different approaches fro different problems. (1)
• Prepare a Gaussian09 input file, include basis set and methodology, and analyse the results (using Gaussian09 for windows and Gaussview) (1)

Not applicable to this module.