Introduction to Computational Chemistry

Mike Colvin

Outline

  I. Historical Background

The Ancients

Beginnings of Modern Chemistry

Quantum Mechanics and Quantum Chemistry [Story Beginning 1913]

Since 1970 at Dramatic Growth in Computational Chemistry

Increase in computer power has led to a concomitant increase in size of   molecules that can be studied using ab initio quantum chemistry:

 II. Overview of Computational Chemical Methods

Why do chemistry on Computers?

There are wide range of computational chemistry methods with different  strengths and computational costs:

            Reliability of Chemical Properties Calculated With Most Rigorous    Computational Chemical Methods  

III. General Terminology and Conventions

Potential Energy Surfaces

Example: 2-D PES for Water

 
          Statics vs. Dynamics
          Thermodynamics
 
          Pauling Points

Atomic Units

Some Experimental Bond Lengths

and Energies

IV. The Literature

I. Books:

             Quantum Chemistry
             Molecular Mechanics and Dynamics
         II. Journals
        III. Annual reviews

 V. Internet Resources

I. Mailing Lists

II. Computational Chemistry Gopher & WWW addresses

VI. Link to ab initio Quantum Chemistry Notes 

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