Faculteit  Science and Engineering 
Jaar  2018/19 
Vakcode  CHCMQC08 
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 stateoftheart 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 semiempirical methods, DFT, HF, MP2, and CASSCF/CASPT2. Approaches to include solvation effects are also treated.  
Uren per week  
Onderwijsvorm 
Hoorcollege (LC), Opdracht (ASM), 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  dr. R.W.A. Havenith  
Docent(en)  dr. R.W.A. Havenith  
Verplichte literatuur 


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 
