Introduction to Quantum Chemistry and Molecular Modeling.
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 Version 6
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1    '''INTRODUCTION'''



2    
3  This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.  
4  
5  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.  
6  
7    The topics 
+  The topics discussed in each section are reinforced with varied exercises, references, and further readings.

8    
9    
10    '''INTRODUCTION'''


11  
12  
13  The contents of the course is structured as follows:  
14  
15    # The molecular Hamiltonian and the solution of the Schroedinger equation.

+  #Introduction.

16    +  # 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]]


17    +  # The BornOppenheimer approximation. Geometry Optimization.


18    # The 
+  # Molecular energy and the potential energy surface.

19    # 
+  # Analysis of the WFN: Molecular properties.

20    # 
+  # Molecular geometry. The concept of molecular structure.

21    # 
+  

22  +  == <math>\widehat {H} \Psi = E \Psi </math> ==


23  +  
24  +  #'''INTRODUCTION'''


25  +  
26  +  The internal structure of atoms and molecules: Quantum Mechanics. 