Entry requirements

120 credits including 60 credits in Chemistry or Physics. Chemical Bonding and Computational Chemistry, 10 credits, or equivalent.

Learning outcomes

On completion of the course the student shall be able to:

• account for the central divisors of the theory for Hartree-Fock-metodik open-shell systems, Slater determinants, static and dynamic electron correlation and different electron correlation methods such as DFT, CI, CC, CASSCF and MPx.
• use some of the above methods in practical quantum chemical calculations and make an adequate interpretation of the results.
• account for strategies for calculation of electronically excited states.
• choose appropriate basic set/ECP for calculation of molecular/material property considering desired precision and calculation cost.
• report upon certain detail considerly different models and theories for description of environmental effects within quantum mechanical calculations of periodic and icke-periodiska system (solid phase, surfaces, liquids).
• analyse electron properties (electron density, energy levels, etc.) from quantum mechanical calculations.
• report on the basic principles for some hybrid methods (for examples QM/MILLIMETER).
• carry out quantum chemical calculations for and interpretation of the topology of potential energy surfaces for molecules.

Content

Hartree-Fock-theory, DFT-theory, open-shell systems, Slater determinants, CI, MPx, static and dynamic electron correlation, basic sets, ECPic, plane waves, quantum chemical models for description of environmental effects in liquids, periodic calculations for solid phase and surfaces (from a chemical perspective), certain hybrid methods, potential energy surfaces, electronic properties

Instruction

Lectures, problem solving sessions and laboratory work.

Assessment

Written examinations are organised at the end and/or under the time of the course and correspond to 3 HE credits. Laboratory sessions and projects/assignments correspond 2 HE credits. For a pass mark, it is required that all the parts have been assessed passed. The final grade corresponds to a joining of the results of the written examination and the laboratory sessions.

Other directives

The course can not be counted in the degree together with course 1KB257.