Introduction to Quantum Chemistry and Molecular Modeling.
 Version 1
 by Baudilio Tejerina
 Version 6
 by Baudilio Tejerina
Deletions or items before changed
Additions or items after changed
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 
+  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:  
10  
11    +  #Introduction.


12    +  # The molecular Hamiltonian and the solution of the Schroedinger equation.[[BR]]a. The HartreeFock (HF) approximation. Differential equation.[[BR]]b. The RoothaanHall equations. The algebraic equation.[[BR]]


13    +  # The BornOppenheimer 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    +  == <math>\widehat {H} \Psi = E \Psi </math> ==


19  
20    +  #'''INTRODUCTION'''


21  
22    +  The internal structure of atoms and molecules: Quantum Mechanics. 