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.

INTRODUCTION

The internal structure of atoms and molecules: Quantum Mechanics.