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 materials and their chemical and physical properties 2. perform state-of-the-art computational modelling with emphasis on quantum chemical methods using Gaussian (or related software) and electronic structure methods using Quantum Espresso 3. interpret and validate computational results of molecular properties (ground/excited states, geometries, vibrational frequencies, NMR, electronic spectra, density of states, Fermi surfaces, and band structures) 4. use computational chemistry methods to determine reaction energetics for the study of reaction mechanisms 5. use methods of computational materials science to determine structures of surfaces/interfaces and their properties
Omschrijving	In this course, the students learn to use various computational chemistry techniques, ranging from classical dynamics to wavefunction based and density functional based methods, for ground and excited states of molecular systems and materials. 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) (Workload: Self study 76 hrs, Lecture 6 hrs, Assignment 30 hrs, Practical 32 hrs)
Toetsvorm	Mondeling tentamen (OR), Presentatie (P), Verslag (R) (Final mark: Oral exam 40%, Report 60%, Presentation 0% (pass/fail). See remarks.)
Vaksoort	master
Coördinator	dr. R.W.A. Havenith
Docent(en)	dr. R.W.A. Havenith , J.L. Slawinska, PhD.
Verplichte literatuur	Titel Auteur ISBN Prijs Practical exercises are from a reader provided to the students. Introduction to Computational Chemistry (2nd edition, Wiley) Frank Jensen
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: 0.4 * written exam + 0.6 * report presentation exercises: pass/fail (based on contents, clarity, presentation style and ability to discuss). To pass the course, the marks for the written exam and the report has to be >=5.0, with a final mark >= 5.5, and a pass for the presentation
Opgenomen in	Opleiding Jaar Periode Type MSc Chemistry  (Courses available for specializations) - semester II b verplicht 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