Theoretical Chemistry Tutorial: Introduction.

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Theoretical Chemistry is a controversial topic: for some it simply means computations of molecular structure, energy, and properties, whereas for others it means a much wider field, in which molecular computations are one of many sections. - This tutorial has the focus on the more narrow topic, the techniques involved in molecular computations.
It is assumed that the reader is familiar with the basics of quantum mechanics and those systems, for which the Schrödinger equation can be solved analytically.

Part 1: Mathematical Concepts.

• Variation Theorem,
• Linear Combination Ansatz,
• Perturbation Theory,
• Born-Oppenheimer Approximation.

Part 2: Molecular Energy.

• MM- or Force Field Calculations,
• Hückel MO Calculations,
• Semiempirical Calculations,
• Hartree-Fock,
• MCSCF and CI,
• MP Calculations,
• Density Functional Theory,
• Definition of Nuclear Geometries,
• Extrapolation Techniques.

Part 3: Energy Hypersurfaces.

• Stationary Points,
• Locating Minima,
• Locating Saddle Points,
• Vibrations.

Part 4: Statistical Thermodynamics.

• Partition Functions.

 Mathematical Concepts.
 
 Dr. Michaela Flock, Dr. Anne-Marie Kelterer, Dr. Michael Ramek.