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270117 VO Modern Quantum Chemistry (2021S)

3.00 ECTS (2.00 SWS), SPL 27 - Chemie
Moodle

Registration/Deregistration

Register/Deregister for this course

Details

Language: English

Lecturers

Classes

Wednesday 8:30 - 10:00
Starting March 3rd 2021
All classes will be held online.

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

Oral presentation at the end of the course.
Proposed date for the presentations: June 30th, from 8:30 to 12:30

Minimum requirements and assessment criteria

Achieving at least 50 von 100 possible points.
Examination criteria:
1 (excellent) 100-91
2 (good) 90-81
3 (satisfactory) 80-68
4 (sufficient) 67-50
5 (failed) 49-0

Examination topics

All contents 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: We 03.03.2021 00:05