Molecular Modelling for Beginners

2 Electric Charges and Their Properties.

3 The Forces Between Molecules.

4 Balls on Springs.

5 Molecular Mechanics.

6 The Molecular Potential Energy Surface.

7 A Molecular Mechanics Calculation.

8 Quick Guide to Statistical Thermodynamics.

9 Molecular Dynamics.

10 Monte Carlo.

11 Introduction to Quantum Modelling.

12 Quantum Gases.

13 One-Electron Atoms.

14 The Orbital Model.

15 Simple Molecules.

16 The HF–LCAO Model.

17 HF–LCAO Examples.

18 Semi-empirical Models.

19 Electron Correlation.

20 Density Functional Theory and the Kohn–Sham.

21 Miscellany.

Appendix: A Mathematical Aide-Mémoire.

References.

Index.