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).

Moduldaten

Umfang
10 LP

Semester
Winter- oder Sommersemester

Lehrveranstaltungen
Vorlesung (2 SWS; jeweils 1 x 90 min pro Woche)
Seminar (2 SWS; jeweils 1 x 90 min pro Woche)

Teilnahmevoraussetzung
keine

Studienleistungen
50 % der Punkte in den Übungen

Prüfungsform
Klausur

Modulkoordinator
Prof. Dr. S. Grimme

Weitere Informationen

Den Link zum eCampus-Kurs finden Sie jeweils bei der Vorlesungsankündigung im elektronischen Vorlesungsverzeichnis (eVV).

Kontakt und Organisation

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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