Computational Chemistry
Faculteit | Science and Engineering |
Jaar | 2020/21 |
Vakcode | WMCH022-05 |
Vaknaam | Computational Chemistry |
Niveau(s) | master |
Voertaal | Engels |
Periode | semester II b |
ECTS | 5 |
Rooster | rooster.rug.nl |
Uitgebreide vaknaam | Computational Chemistry | ||||||||||||||||||||||||||||||||
Leerdoelen | At the end of the course, the student is able to: 1. choose a suitable computational approach to study molecular systems and their chemical properties 2. perform state-of-the-art computational modeling with emphasis on quantum chemical methods using Gaussian09 software 3. interpret and validate computational results of molecular properties (ground states, geometries, vibrational frequencies, NMR and electronic spectra) 4. use computational chemistry methods to determine reaction energetics for the study of reaction mechanisms |
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Omschrijving | In this course, the students learn to use various computational chemistry techniques, ranging from molecular mechanics, dynamics to wavefunction based and density based methods. The students learn how to assess the possibilities and limitations of the different methods, and will be able to use these methods effectively in their own research. The quantum chemical approaches include semi-empirical methods, DFT, HF, MP2, and CASSCF/CASPT2. Approaches to include solvation effects are also treated. | ||||||||||||||||||||||||||||||||
Uren per week | |||||||||||||||||||||||||||||||||
Onderwijsvorm |
Hoorcollege (LC), Opdracht (ASM), Practisch werk (PRC)
(Total hours of lectures: 12 hours, practicals: 20 hours, feedback/question hour: 8 hours. Self study: 100 hours.) |
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Toetsvorm |
Presentatie (P), Schriftelijk tentamen (WE), Verslag (R)
(For pass mark, see remarks.) |
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Vaksoort | master | ||||||||||||||||||||||||||||||||
Coördinator | dr. R.W.A. Havenith | ||||||||||||||||||||||||||||||||
Docent(en) | dr. R.W.A. Havenith ,prof. dr. E. Otten | ||||||||||||||||||||||||||||||||
Verplichte literatuur |
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Entreevoorwaarden | The course unit assumes prior knowledge acquired from Quantum Chemistry (2nd year BSc Chemistry), or equivalent. | ||||||||||||||||||||||||||||||||
Opmerkingen | The final mark is arrived at in the following manner: written exam: 40 points presentation exercises: pass/fail report research problem: 60 points total score = 100 points final mark = total score / 10 giving a presentation on results of one set of exercises is mandatory when not present during computer practical sessions, student has to show output files of exercises This course was registered last year with course code CHCMQC-08 |
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Opgenomen in |
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