Computational Chemistry

A./ Lecture

1./ Basic principles of quantum mechanics: The axioms, the hydrogen atom, the Born-Oppenheimer approximation, the independent particle model, and the MO theory. Hierarchy of the theoretical models: Molecular mechanics, semiempirical, Hartree-Fock and post HF methods. Oniom and QM-MM methods. Density functional methods. The concept of the electron density.

2./ Application possibilities. Energy and electronic structure of atoms and molecules. Computation of measures related to physico-chemical or chemical concepts. Molecular geometry, conformation, conformational space. Modeling chemical reactions, thermodynamics and transition structures. Large systems, solutions and crystal structures. Molecular dynamics.

B./ Practice and problem solving

1./ Molecular geometry. Building of molecular structures by program packages. Geometry optimization by molecular mechanics (Isis draw, Hyperchem and Spartan packages.)

2./ Energy-hypersurface and conformational problems (Spartan).

3./ Ab initio computations. Basis sets. Molecular Orbitals. Electron density maps. (Spartan package).

4./ Computation of molecular and thermodynamic properties (individual molecules, chemical processes in the gas phase, solutions. The use of the Gaussian package.