Inhalt
[ 290GESKCCHK18 ] KV Computational Chemistry
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| Es ist eine neuere Version 2025W dieser LV im Curriculum Master's programme Chemistry and Chemical Technology (CCT) 2025W vorhanden. |
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| 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 |
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| 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
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| 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.)
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| Criteria for evaluation |
- oral exam
- project report
- peer review of project report
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| Methods |
- lectures
- tutorials
- exercises
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| Language |
English |
| Changing subject? |
No |
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| On-site course |
| Maximum number of participants |
25 |
| Assignment procedure |
Direct assignment |
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