Computational chemistry workbook: learning through examples

Introduction

Molecular coordinates and symmetry

Vibrations of diatomic molecules: the harmonic approximation

Vibrations of diatomic molecules: the Schrödinger equation

Atomic orbitals

Ionization potentials and electron affinities of atoms

Hückel molecular orbital theory: stability of conjugated carbon systems

Hückel molecular orbital theory: bond order, charge order, and molecular orbitals

Geometry optimization of a diatomic molecule

The electron spin

Vibrational spectroscopy

Vibrational spectroscopy and character tables - advanced topics

Ionization potential and electron affinities of molecules

Thermochemistry

Molecular dynamics - basic concepts

Molecular dynamics and basic thermodynamics

Molecular dynamics - simulated annealing.