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.