Table of Contents
PREFACE xvii
ACKNOWLEDGMENTS xxi
SYMBOLS USED IN THIS BOOK xxiii
1. Introduction 1
Part I. BASIC TOPICS 5
2. Fundamental Principles 7
3. Ab initio Methods 19
4. Semiempirical Methods 32
5. Density Functional Theory 42
6. Molecular Mechanics 49
7. Molecular Dynamics and Monte Carlo Simulations 60
8. Predicting Molecular Geometry 67
9. Constructing a Z-Matrix 73
10. Using Existing Basis Sets 78
11. Molecular Vibrations 92
12. Population Analysis 99
13. Other Chemical Properties 107
14. The Importance of Symmetry 125
15. Efficient Use of Computer Resources 128
16. How to Conduct a Computational Research Project 135
Part II. ADVANCED TOPICS 145
17. Finding Transition Structures 147
18. Reaction Coordinates 159
19. Reaction Rates 164
20. Potential Energy Surfaces 173
21. Conformation Searching 179
22. Fixing Self-Consistent Field Convergence Problems 193
23. QM/MM 198
24. Solvation 206
25. Electronic Excited States 216
26. Size Consistency 223
27. Spin Contamination 227
28. Basis Set Customization 231
29. Force Field Customization 239
30. Structure-Property Relationships 243
31. Computing NMR Chemical Shifts 252
32. Nonlinear Optical Properties 256
33. Relativistic Effects 261
34. Band Structures 266
35. Mesoscale Methods 273
36. Synthesis Route Prediction 277
Part III. APPLICATIONS 281
37. The Computational Chemist's View of the Periodic Table 283
38. Biomolecules 296
39. Simulating Liquids 302
40. Polymers 307
41. Solids and Surfaces 318
Appendix. Software Packages 322
GLOSSARY 360
Bibliography 370
INDEX 371
