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.
    • a.- The HF approximation. Differential equation.
    • b.- 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.

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