Computational Chemistry

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), Opdracht (ASM), Practisch werk (PRC) (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) (For pass mark, see remarks.)
Vaksoort	master
Coördinator	dr. R.W.A. Havenith
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 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
Opgenomen in	Opleiding Jaar Periode Type MSc Chemistry: Advanced Materials  (Electives) - semester II b keuze MSc Chemistry: Catalysis and Green Chemistry  (Electives) - semester II b keuze MSc Chemistry: Chemical Biology  (Electives) - semester II b keuze MSc Chemistry: Erasmus Mundus Theoretical Chemistry and Computing Modelling  (Electives) - semester II b keuze MSc Chemistry: Science, Business and Policy  (Electives) - semester II b keuze MSc Courses for Exchange Students: Chemistry - Chemical Engineering - semester II b MSc Nanoscience  (Optional Courses) - semester II b keuze