Prerequisites:Chemical Bonding (CHM621) for CHM students. By instructor consent for other department students.
Course Contents
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Hartree-Fock (HF) Theory
Born-Oppenheimer approximation, Postulate of antisymmetry, Slater determinants, Slater-Condon rules for matrix elements, Hartree-Fock equations, Koopmans’ and Brillouin’s theorem, Roothaan equations, basis sets, computational aspects: direct and semi-direct methods, Molecular properties, UHF method, Pople-Nesbet equations, limitations of HF theory, MP2 method as a perturbation correction to the HF theory. (10L)
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Configuration Interaction (CI) Method
Multi-configuration wave function, full CI matrix, singly and doubly excited CI, illustrations of CI calculations on small atoms/molecules, Natural orbitals, Truncated CI and size-consistency, introduction to coupled cluster theory. (12L)
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Density Functional Theory (DFT)
Introduction to electron density and functionals, Hohenberg Kohn Theorems, N- and V- representibility, Levy Functional, Kohn-Sham equations, Electronegativity and hardness in DFT. Discussion of some exchange-correlation functionals, applications. (10L)
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Demonstrations, Hands on Sessions and short projects with standard Electronic Structure Programs. (10L)
Instructor(s):
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Modern Quantum Chemistry, A. Szabo and N. L. Ostlund, Dover, New York (1996).
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Density Functional Theory of Atoms and Molecules, R. G. Parr and W. Yang, Oxford University Press, Oxford (1986).
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Exploring Chemistry with Electronic Structure Methods, J. B. Foresman and A. Frisch, Gaussian, Inc. Pittsburgh (1996).
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A Chemist’s Guide to Density Functional Theory, W. Koch and M. C. Holthausen, Wiley-VCH, Weinheim (2001).
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Molecular Electronic Structure Theory, T. Helgakar, J. Olsen and P. Jorgensen, Wiley, New York (2013).
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