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Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

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:

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

1a. The HF approximation. Differential equation. 1b.- The RHHF equations. The algebraic equation.

2. The BO approximation. Geometry Optimization.

3.- Molecular energy and the potential energy surface.

4.- Analysis of the WFN: Molecular properties.

5.- Molecular geometry. The concept of molecular structure.

Created on , Last modified on

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