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270117 VO Modern Quantum Chemistry (2019S)

3.00 ECTS (2.00 SWS), SPL 27 - Chemie

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

Language: English

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

Wednesdays, 13:00-15:00
First meeting: Wednesday, March 6, 2019
Location: Seminar room 3 (Org. chemistry)

Wednesday 06.03. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 13.03. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 20.03. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 27.03. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 03.04. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 10.04. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 08.05. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 15.05. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 22.05. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 29.05. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 05.06. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 12.06. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 19.06. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Wednesday 26.06. 13:30 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1

Information

Aims, contents and method of the course

Goal:
Basic understanding of concepts and methods in quantum chemistry.

Contents:
1. Mathematical Foundations of Quantum Chemistry
2. Variational Methods
3. Born-Oppenheimer Approximation
4. Hartree-Fock Theory and Basis Sets
5. Correlation Methods
6. Density functional theory
7. Additional concepts (e.g., relativistic quantum chemistry, solvation effects)

Assessment and permitted materials

Written exam at the end of the course

Minimum requirements and assessment criteria

Achieving at least 50% of the points in the written exam.

examination criteria:
1 (excellent) 100-87.5
2 (good) 87.0-75.0
3 (satisfactory) 74.5-62.5
4 (sufficient) 62.0-50.0
5 (failed) 49.5-0.0

Examination topics

All content covered in the lecture.

Reading list

Szabo-Ostlund "Modern Quantum Chemistry"
Jensen "Introduction to Computational Chemistry"
Levine "Quantum Chemistry"
McQuarrie "Quantum Chemistry"
Koch & Holthausen "a chemist's guide to density functional theory"

Association in the course directory

TC-2, Doktorat, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie

Last modified: Mo 07.09.2020 15:41