Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Department of Chemistry

Computational Theoretical Chemistry

Electronic Structure Methods: the adiabatic and Born-Oppenheimer approximations, self-consistent field theory, the energy of a Slater determinant, Koopmans' theorem, the basis set approximation, alternative formulation of the variational problem, restricted and unrestricted Hartree-Fock, SCF techniques.

Electron Correlation Methods: excited Slater determinants, configuration interaction, truncated CI methods, direct CI methods, illustrating how CI accounts for electron correlation, and the RHF dissociation problem; Basis sets; Semiempirical methods; Density Functional Theory.

Optimization Techniques: steepest descent, conjugate gradient methods, Newton-Raphson methods, choice of coordinates, transition structure optimization; Empirical force field models (molecular mechanics).

Applications: structural and optical properties of molecules, clusters, metal-complexes, bioorganic molecules.

General textbooks:

A. Szabo, N.S. Ostlund, "Modern Quantum Chemistry", Dover Publications, Inc. 1996.
F. Jensen, "Introduction to Computational Chemistry", Wiley & Sons Ltd 1999.