CHEM411 Computational Chemistry
Brief Course Outline.
1. Overview of computational chemistry. Predictions of energetics, geometries, and properties. Force field methods (FFM). Electronic structure methods.
2. Background. Some basic quantum mechanics. Variation method. Perturbation theory. Application of the variation method and perturbation theory to models for electronic structure of atoms and molecules.
3. Atomic units. The Hamiltonian. Born-Oppenheimer approximation. Potential energy surface. MO-LCAO approximation. Slater determinant. Hartree-Fock approximation. Coulomb and exchange integrals. Fock operator. Koopmans’ theorem. Restricted closed shell and unrestricted open-shell Hartree-Fock.
4. Basis Sets. Gaussian basis set. Core potential. Relativistic effects.
5.
Introduction
to Gaussian03 and GaussView03 programs. Overlays, links, options, key words. Modeling chemical problems. Composing input
files.
6. Hartree-Fock limit. Electron correlation. Dynamic and nondynamic electron correlation. Electron correlation methods. Introduction to post-Hartree-Fock methods.
7. Density functional theory. Kohn-Sham equations. Local density approximation. Generalized gradient approximation (GGA) and meta-GGA. Hybrid exchange-correlation functionals.
8. Overview of computational methods. FFM, ab initio, semi-empirical and DFT methods. Advantages and disadvantages.
9. Geometry optimization. Vibrational analysis. IR, Raman and NMR spectra. Search for transition state structures. Mulliken and NBO analyses. Thermochemistry in Gaussian.
10. Modeling Systems in Solution. Self-consistent reaction field (SCRF). Onsager, Tomasi’s, and isodensity models.
Evaluation
Problem Assignments 20%
Project Report or Paper 25%
Midterm Examination 20%
Final Examination 35%
Total 100%
Recommended reading:
1. Frank Jensen. “Introduction to Computational Chemistry” . John Wiley & Sons Canada, Ltd, ISBN: 0471984256
(STFX McDonald Lib.)
2.“Exploring Chemistry with Electronic Structure Methods”.
Second Edition. Gaussian, Inc.
3. Gaussian03 manuals: (Instructor), also available online at www.Gaussian.com
4. W. Koch and M.C. Holthausen. “A Chemist’s Guide to
Density Functional Theory”, 2-d edition..
John Wiley & Sons
Advanced reading:
‘Reviews in Computational Chemistry’, KB Lipkowitz, DB Boyd, 22 volumes in STFX McDonald lib.
Location: QD 39.3 E46R48
Contents of the volumes:
http://chem.iupui.edu/~boyd/rcc.html