Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics

1. An outline of what computational chemistry is all about

What you can do with computational chemistry

The tools of computational chemistry

Putting it all together

The philosophy of computational chemistry

Summary

2. THe concept of the potential energy surface

Perspective

Stationary points

The born-Oppenheimer approximation

Geometry optimization

Stationary points and normal-mode vibrations. Zero point energy

Symmetry

Summary

3. Molecular mechanics

Perspective

The basic principles of molecular mechanics

Examples of the use of molecular mechanics

Frequencies and vibrational spectra calculated by MM

Strengths and weaknesses of molecular mechanics

Summary

4. Introduction to quantum mechanics in computational chemistry

Perspective

The development of quantum mechanics. The Schrödinger equation

The application of the Schrödinger equation to chemistry by Hückel

The extended Hückel method

Summary

5. Ab initio calculations

Perspective

The basic principles of the ab initio method

Basis sets

Post-Hartree-Fock calculations: Electron correlation

Applications of the Ab initio method

Strengths and weaknesses of Ab initio calculations

Summary

6. Semiempirical calculations

Perspective

The basic principles of SCF semiempirical methods

Applications of semiempirical methods

Strengths and weaknesses of semiempirical methods

Summary

7. Density functional calculations

Perspective

The basic principles of density functional theory

Applications of density functional theory

Strengths and weaknesses of DFT

Summary

8. Some "special" topics: (Section 8.1) Solvation, (Section 8.2) Singlet diradicals, (Section 8.3) A note on heavy atoms and transition metals

Solvation

Singlet diradicals

A note on heavy atoms and transition metals

Summary

9. Selected literature highlights, books, websites, software and hardware

From the literature

To the literature

Software and hardware.

An outline of what computational chemistry is all about

The concept of the potential energy surface

Molecular mechanics

Introduction to quantum mechanics in computational chemistry

Ab initio calculations

Semiempirical calculations

Density functional calculations

Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals

Selected literature highlights, books, websites, software and hardware.

An outline of what computational chemistry is all about

The concept of the potential energy surface

Molecular mechanics

Introduction to quantum mechanics in computational chemistry

Ab initio calculations

Semiempirical calculations

Density functional calculations

Literature, software, books and websites.