Computational Chemistry
Faculteit  Science and Engineering 
Jaar  2016/17 
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  Upon completion of this course, students are 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), Practisch werk (PRC)
(Total hours of lectures: 12 hours, practicals: 20 hours, feedback/question hour: 8 hours) 

Toetsvorm  Practisch werk (PR), Schriftelijk tentamen (WE), Verslag (R)  
Vaksoort  master  
Coördinator  prof. dr. E. Otten  
Docent(en)  dr. R.W.A. Havenith ,prof. dr. E. Otten  
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. The practicals are divided in two parts: in the first part (6 sessions), students learn the basic skills by working through a series of predefined exercises. In the second part (2 sessions), the students individually work on solving a reallife problem via computational chemistry methods (= research project). This can either be related to something the student encounters in his/her own research (preferred), or a problem provided by the lecturers. The final mark is arrived at in the following manner: written exam: 40 points presentation exercises: 20 points report research problem: 40 points total score = 100 points final mark = total score/10 

Opgenomen in 
