Computational Chemistry

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Faculteit Science and Engineering
Jaar 2018/19
Vakcode CHCMQC-08
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
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), Practisch werk (PRC), Werkcollege (T)
(Total hours of lectures: 12 hours, practicals: 20 hours, feedback/question hour: 8 hours. Self study: 100 hours.)
Toetsvorm Presentatie (P), Schriftelijk tentamen (WE), Verslag (R)
(The final mark is arrived at in the following manner: Written exam (40%), Presentation exercises (pass/fail), Report research problem (60%).)
Vaksoort master
Coördinator prof. dr. E. Otten
Docent(en) dr. R.W.A. Havenith ,prof. dr. E. Otten
Verplichte literatuur
Titel Auteur ISBN Prijs
Introduction to computational chemistry, 2nd ed., John Wiley & Sons F. Jensen
Practical exercises are from a reader provided to the students.
Entreevoorwaarden The course unit assumes prior knowledge acquired from Quantum Chemistry (2nd year BSc Chemistry), or equivalent.
Opmerkingen The final mark is based on a written exam, a presentation of the results of a practical assignment and a report on a research project. 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.
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry  (Electives) - semester II b keuze
MSc Erasmus Mundus Chemistry (TCCM)  (Electives) 1 semester II b keuze
MSc Nanoscience  (Optional Courses) - semester II b keuze