270072 UE Modern Quantum Chemistry - Computer Exercises (2019S)
Continuous assessment of course work
Labels
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).
- Registration is open from Fr 01.02.2019 08:00 to Mo 25.02.2019 23:59
- Deregistration possible until Mo 25.02.2019 23:59
Details
max. 15 participants
Language: English
Lecturers
Classes
On Wednesdays, 15-18 o'clock
First meeting: Wednesday, March 6, 2019
Location: PC Pool, Währinger Straße 17, second floor
Information
Aims, contents and method of the course
Assessment and permitted materials
types of examination:
* participation
* timely submission of reports
* participation
* 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 eachexamination 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
* 20 points participation
* 8 reports with 10 points eachexamination 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"
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 21.02.2019 12:08
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)Methods:
The topics of the lecture "Moderne Quantenchemie/Modern Quantum Chemistry" are revisited during a series of computer exercises.