MCh 20 1.4 Quantum Chemistry

This course provides an overview of standard quantum chemistry (QC) methods and concepts used in practical applications as well as in theoretical research. Fundamental topics of quantum chemistry are taught, including Molecular Orbital (MO) theory, basis sets, and the derivation of Hartree-Fock. Students will also be introduced to various further methods and concepts, such as semiempirical methods, Configuration Interaction, Coupled-Cluster, Perturbation theory (e.g. MPx), and Density Functional Theory (DFT). In addition, the course will cover the concept of the potential energy surface in conjunction with geometry optimizations and transition states. After completing the course, students will be able to classify and fundamentally understand theoretical work in their field, as well as in scientific publications, and will have a solid foundation for further studies in Quantum Chemistry II (QCII).

Module facts

ECTS
10 CP

Semester
Winter- or summer semester

Lehrveranstaltungen
Lecture (2 SWS; each 1 x 90 min per week)
Seminar (2 SWS; each 1 x 90 min per week)

Module prerequisites
none

Academic performance
50 % of the points in the excercises

Form of examination
exam

Module coordinator
Prof. Dr. S. Grimme

Further Information

The link to the eCampus course can be found with the lecture announcement in the digital course catalog.

Contact und Organization

Avatar Grimme

Prof. Dr. Stefan Grimme

Modulkoordinator

Mulliken Center for Theoretical Chemistry

Beringstraße 4+6

53115 Bonn

Avatar Hansen

Dr. Andreas Hansen

Ansprechpartner

Mulliken Center for Theoretical Chemistry

Beringstraße 4+6

53115 Bonn


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