lunduniversity.lu.se

Department of Chemistry

Lund University

Quantum Chemistry (NAKE 001) 7.5 ECTS

Course description

Modern Quantum chemistry is a powerful tool used to predict electronic and structural properties of molecules, solutions and extended systems. The aim of the course is to present state-of-the-art theories in applied quantum chemistry, demonstrate the usage of modern computational software and finally, teach the students to perform an individual research by choosing an appropriate method and software.

Syllabus

Course content

The lectures cover the main modern methods in the field of quantum chemistry, including Hartree-Fock theory, Density Functional Theory, multiconfigurational methods. A special attention is paid to the description of extended systems, including force fields and the QM/MM technique. The course is followed by an individual research project focused on applicability of different computational methods used for description of the ground and excited states of various molecules.

Schedule
The course is not given on the regular basis. The schedule for the latest given course (in 2015)

19/10 - Introduction (POW)
21/10 - Basis set (POW)
26/10 - Hartree-Fock theory (VV)
2/11   - DFT and Semiempirical methods (VV)
5/11   - MCSCF (PAM)
12/11 - Accurate calculations (PAM)
16/11 - FF  & geometry optimization (PP)
19/11 - Challenges for large systems (PP)
23/11 - QM/MM (UR)
26/11 - Quick intro to Molcas (VV)
30/11 - Solvent effects (GK)

The provisional start for the next course: October 2017.

Page Manager:

Course coordinator

Valera Veryazov
The Divsion of Theoretical Chemistry
Department of Chemistry
valera.veryazov@teokem.lu.se
+46 (0)46 222 3110