[Chemistry] Theoretical Chemistry / Computational Chemistry



Theoretical Chemistry / Computational Chemistry

Semester / Duration

Offered each half-year, winter or summer semester Duration: half a semester (also during lecture breaks)

Responsible Professor

Prof. Dr. Bernd Hartke, hartke@pctc.uni-kiel.de

Courses of Studies

M.Sc. in Chemistry: 3. Semester

compulsory elective


Name of Class / Lecturer



Practical Course Theoretical / Computational Chemistry Prof. Dr. B. Hartke, Prof. Dr. D. Egorova,

Prof. Dr. R. Herges

10 SWS


Seminar Theoretical / Computational Chemistry Prof. Dr. B. Hartke, Prof. Dr. D. Egorova,

Prof. Dr. R. Herges



Number of Places



English or German (as needed)

Word Load

Contact Hours: 168 h

Seminar preparation, self study: 132 h

Credit Points



B.Sc. in Chemistry, B.Sc. in Biochemistry and Molekular Biology or B.Sc. in Physics

Desired Prerequisites

MNF-chem0503, MNF-chem1004D


  • Contact with a current research project at the current state-of-the-art
  • Application of theoretical knowledge to current research
  • Access to current research literature and planning one’s own research based on that, including time management
  • Performing calculations in a current research project, with analysis, critical assessment and interpretation of the results
  • Presentation and discussion of the results in a written and an oral report


  • If necessary, a short crash course in computer basics (operating system linux; programming languages Fortran, C, etc.; shell scripts)
  • Parallelization, communication and scaling, serial bottlenecks
  • Comparison of standard quantum-chemistry packages (Gaussian, Molpro, Turbomole, etc.): implemented methods, suitability for given hardware, input preparation and extraction of data from output (including scripted solutions)
  • Introduction to the computer hardware at CAU Kiel, including in particular cluster computers and queueing systems
  • Students do their own calculations with different programs on different platforms
  • Contact with current research in Theoretical / Computational Chemistry
  • Advanced treatment of an actual problem during several weeks, under supervision by a group member
  • Seminar: talks by lecturers and students on selected current and advanced topics, reports by students on their own calculation