## Introduction to Quantum Chemistry and Molecular Modeling.

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1 | This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling. | |||
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3 | 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. | |||

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

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9 | The contents of the course is structured as follows: | |||

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11 | #Introduction. | |||

12 | # The molecular Hamiltonian and the solution of the Schroedinger equation.[[BR]]a.- The Hartree-Fock (HF) approximation. Differential equation.[[BR]]b.- The Roothaan-Hall equations. The algebraic equation.[[BR]] | |||

13 | # The Born-Oppenheimer approximation. Geometry Optimization. | |||

14 | # Molecular energy and the potential energy surface. | |||

15 | # Analysis of the WFN: Molecular properties. | |||

16 | # Molecular geometry. The concept of molecular structure. | |||

17 | ---- | |||

18 | == $\backslash widehat\; \{H\}\; \backslash Psi\; =\; E\; \backslash Psi$ == | |||

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20 | #'''INTRODUCTION''' | |||

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22 | The internal structure of atoms and molecules: Quantum Mechanics. |