[ 290GESKCCHK18 ] KV Computational Chemistry

Workload Education level Study areas Responsible person Hours per week Coordinating university
1,5 ECTS B3 - Bachelor's programme 3. year Chemistry Matthias Bechmann 1 hpw Johannes Kepler University Linz
Detailed information
Original study plan Bachelor's programme Chemistry 2018W
Objectives Successful students of this course are familiar with:

  • basic methods and terminology of computational chemistry.
  • hands-on use of common tools and workflows in the field
  • high performance computing (HPC)
  • software overview
  • methods and terminology (HF, DFT, CC, CI MD, etc.)
  • molecular geometry optimisation (minima, transition states, etc.)
  • property calculations (ionisation, electron density, populations, vibrations, thermodynamic potentials)
  • magnetic properties (chemical shielding, J-coupling, etc.)
Criteria for evaluation
  • oral exam
  • project report
  • peer review of project report
  • lectures
  • tutorials
  • exercises
Language English
Changing subject? No
On-site course
Maximum number of participants 25
Assignment procedure Direct assignment