- mastery of 1°) methods for predicting molecular properties (polarizabilities, vibrational frequencies, IR and Raman intensities, chemical shifts) and 2°) the concept of electronic correlation as well as the various methods for evaluating their contributions to electronic energy. - To be able to design a series of numerical simulations in order to critically address a chemistry problem. To perform these numerical simulations, it will be necessary to be able to develop protocols for numerical simulations to determine the structural, electronic, optical and vibrational properties of molecules and to determine reaction energies taking into account the effects of electronic correlation
The course is intended to complement the teaching in quantum chemistry (SCHI B204, SCHI B303 and SCHI M102) by presenting wave function methods including electronic correlation (UHF, MP, CI, CC) and methods for calculating molecular properties.
I. The Hartree-Fock coupled-disrupted method I.A. Hartree-Fock energy and its first and second derivatives I.B. Forces, force constants and vibration frequencies I.C. Polarisabilities and hyperpolarisabilities I.D. Chemical displacements II. The unrestricted Hartree-Fock method III. The configuration interaction method IV. Perturbation theory and electronic correlation
On the basis of 2-3 reference articles, realization of a mini-project on one of the aspects of the course, writing of a 4- page report (2/3) and presentation via a PPT (10 minutes) (1/3)
R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, (Oxford University Press, Oxford, 1989). R. McWeeny, Methods of Molecular Quantum Mechanics, (Academic, San Diego, 1992). W. Koch and M.C. Holthausen, A Chemist's Guide to Density Functional Theory, (Wiley-VCH, Weinheim, 2001).