This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.

A practical approach will be used guiding the student from the fundamental theoretical background to the practical aspects of the models: definition, analysis and interpretation.

The topics discussed in each section are reinforced with varied exercises, references, and further readings.

The contents of the course is structured as follows:

- Introduction.
- The molecular Hamiltonian and the solution of the Schroedinger equation.

a.- The Hartree-Fock (HF) approximation. Differential equation.

b.- The Roothaan-Hall equations. The algebraic equation.

- The Born-Oppenheimer approximation. Geometry Optimization.
- Molecular energy and the potential energy surface.
- Analysis of the WFN: Molecular properties.
- Molecular geometry. The concept of molecular structure.

## $$\widehat {H} \Psi = E \Psi $$

**INTRODUCTION**

The internal structure of atoms and molecules: Quantum Mechanics.