Molecular Modelling for Beginners Book

	Preface
	List of Symbols
1	Introduction	1
2	Electric Charges and Their Properties	13
3	The Forces between Molecules	35
4	Balls on Springs	51
5	Molecular Mechanics	63
6	The Molecular Potential Energy Surface	79
7	A Molecular Mechanics Calculation	101
8	Quick Guide to Statistical Thermodynamics	113
9	Molecular Dynamics	123
10	Monte Carlo	143
11	Introduction to Quantum Modelling	151
12	Quantum Gases	171
13	One-Electron Atoms	197
14	The Orbital Model	221
15	Simple Molecules	245
16	The HF-LCAO Model	261
17	HF-LCAO Examples	287
18	Semi-empirical Models	319
19	Electron Correlation	337
20	Density Functional Theory and the Kohn-Sham LCAO Equations	347
21	Miscellany	361
App	A Mathematical Aide-Memoire	379
	References	403
	Index	407