Entry requirements

120 credits with 60 credits in chemistry. Quantum Mechanics, Chemical Bonding and Spectroscopy, 10 credits, is recommended.

Learning outcomes

On completion of the course the student shall be able to

• predict structure, bonding and reactivity of molecules with the help of qualitative molecular orbital and valence bond theory
• apply important physical/mathematical models used in theoretical and computational chemistry to describe experimentally measurable properties
• account for and compare different theories and models relating to today's quantum-mechanical and statistical-mechanical computational chemistry methods and explain fundamental concepts in statistical thermodynamics and quantum chemistry
• suggest and justify choices of suitable computational methods in the study of structure, bonding and dynamics in different areas of chemistry
• perform various types of computer calculations relevant to chemical problems and critically analyse the calculated molecular and ensemble properties

Content

Electron density and chemical bonding. Intermolecular interactions and force fields. Solvent effects and crystal effects. Qualitative MO- and VB theory. Hartree-Fock calculations. DFT calculations. Basis-sets. Electron correlation methods. Basic statistical thermodynamics, Monte Carlo and Molecular dynamics simulations. Geometry optimisations. Molecular and ensemble properties from calculated data. Computational chemistry applied to the study of molecular, macromolecular, and material and bulk properties

Instruction

Lectures, lessons, and laboratory work

Assessment

Written test at the end of the course and/or during the course and corresponds to 6 credits. The laboratory work corresponds to 4 credits. The final grade is weighted.