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
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
Lectures, lessons, and laboratory work
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.
The reading list is missing. For further information, please contact the responsible department.