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270072 UE Modern Quantum Chemistry - Computer Exercises (2020S)

3.00 ECTS (3.00 SWS), SPL 27 - Chemie
Continuous assessment of course work


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


max. 15 participants
Language: English



Mondays 8:00-10:15h x13. The computer exercises will be carried out at the PC Pool (Währinger Str. 17, 2nd floor).
First date: Monday March 9, 8:00h-10:15h


Aims, contents and method of the course

Basic understanding of concepts and methods in quantum chemistry.

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)

The topics of the lecture "Moderne Quantenchemie/Modern Quantum Chemistry" are revisited during a series of computer exercises.

Assessment and permitted materials

types of examination:
* participation (blackboard exercises, discussions, questions)
* timely submission of reports

Minimum requirements and assessment criteria

The attendance of the first unit of the exercise is mandatory. Total attendance must be at least 50%.

For a positive grade at least 50% of the maximum possible points have to be achieved.

Maximum is 100 points:
* 20 points participation
* 8 reports with 10 points each

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

The content of the individual units.

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, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie, Doktorat

Last modified: Th 05.03.2020 09:09