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
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