Theoretical Chemistry I
Syllabus, Master's level, 1KB257
- Code
- 1KB257
- Education cycle
- Second cycle
- Main field(s) of study and in-depth level
- Chemistry A1F, Physics A1F
- Grading system
- Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
- Finalised by
- The Faculty Board of Science and Technology, 30 August 2018
- Responsible department
- Department of Chemistry - Ångström
Entry requirements
120 credits including 60 credits in chemistry or physics. The course Chemical bonding and Computational Chemistry, 10 credits, or equivalent. Proficiency in English equivalent to the Swedish upper secondary course English 6.
Learning outcomes
On completion of the course, the student should 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 credits. Laboratory sessions and projects/assignments correspond 2 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.
If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.
Reading list
No reading list found.