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| CHIM0245-1 | Help to the use of quantum chemistry | |||||
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| Duration : | 15h Th | |||||
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| Holder(s) : | Dominique Dehareng | |||||
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| Course contents : | This course deals with the following points: 1) Application framework of commonly used methods like the semiempirical ones (CNDO,AM1,PM3), the ab initio methods (Hartree-Fock and post-Hartree-Fock) and the functional density methods (DFT). 2) Molecular mechanics (MM), molecular dynamics (MD) and the mixed models quantum-classical QM/MM. 3) The geometry optimisation and the research of transition states (TS). 4) The calculation of molecular properties, like net charges, multipoles, electrostatic potential, frequencies, thermochemical analysis. 5) The solvant influence and some of the models commonly used. 6) Intermolecular interactions. | |||||
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| Course objective : | Provide an overview of the potentialities of the quantum chemistry tool. | |||||
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| Prerequisites : | Elementary physics, linear algebra (first year) | |||||
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| Organization : | The course is organized according to the students' possibilities. | |||||
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| Written notes : | None | |||||
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| Assessment : | Oral examination. | |||||
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| Contacts : | Dr. Dominique Dehareng Centre d'ingénierie des protéines, Institut de chimie, Bât. B6, 4000 Liège 1 (Sart Tilman). Tél. : ++32(0)4/366.34.99 - email : d.dehareng@ulg.ac.be | |||||
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ULg : Students and Studies Administration - Academic Affairs
Contact : Monique Marcourt, direction A.E.E.
Date of data : 27/02/2006
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