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270072 UE Modern Quantum Chemistry - Computer Exercises (2021S)

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



max. 15 participants
Language: English



Thursday 10:15 to 12:30
Starting March 3rd 2021
All classes will be held online.


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: Mo 22.02.2021 14:09