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 and ideas presented in each section are reinforced with varied exercises, references, and further readings.
The contents of the course is structured as follows:
- The molecular Hamiltonian and the solution of the Schroedinger equation.
- a.- The HF approximation. Differential equation.
- b.- The RHHF equations. The algebraic equation.
- The BO approximation. Geometry Optimization.
- - Molecular energy and the potential energy surface.
- - Analysis of the WFN: Molecular properties.
- - Molecular geometry. The concept of molecular structure.