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
Prof. Dr. Stefan Grimme
Mulliken Center for Theoretical Chemistry
Beringstraße 4+6
53115 Bonn
Dr. Andreas Hansen
Mulliken Center for Theoretical Chemistry
Beringstraße 4+6
53115 Bonn