University of Liege | Version française
	Study programmes 2010-2011 Last update : 11/04/2011
	CHIM0631-1   Quantum chemistry and molecular models Duration :   10h Th, 10h Pr Credits/ECTS :   Master in Bio-informatics and Modelling, Research focus, 2nd year Toute l'année 2 Holder(s) :   Dominique Dehareng Language :   French language Course contents :   -Electronic spin, molecular orbitals (occupied and virtuals), Hartree-Fock-Roothaan framework (LCAO-SCF-MO), potential energy surface -Geometry optimization and conformational analysis, stationary (or critical) points (minima, transition states). Exemples on samll molecules like H2O and NH3. -Electronic properties (net charges, multipole moments, electronic density, electrostatic potential), vibrational normal modes... -Electronic correlation: ab initio post Hartree-Fock methods, density functional theory (DFT) -Solvent representations Course objective :   Provide the student with the most widely used tools of quantum chemistry. Prerequisites :   Basic Physics, Mathematics and Chemistry. Workshops :   Two sessions of exercises. Organization :   Contact the teacher Written notes :   Available at the teacher's Assessment :   Written examination Contacts :   Dominique Dehareng Centre d'Ingéniérie des Protéines, Institut de Chimie B6a, Sart Tilman, B4000, Liège Belgique Tel: 04 3663499 Email-: d.dehareng@ulg.ac.be Home Search by Faculty Search by teacher Search by course code and title
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