Studienhandbuch | KV Computational Chemistry

Inhalt

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