Inhalt

[ 290GESKCCHK18 ] KV Computational Chemistry

Versionsauswahl
Es ist eine neuere Version 2025W dieser LV im Curriculum Master's programme Chemistry and Chemical Technology (CCT) 2025W vorhanden.
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
Subject
  • 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
Methods
  • lectures
  • tutorials
  • exercises
Language English
Changing subject? No
On-site course
Maximum number of participants 25
Assignment procedure Direct assignment