Essentials of Computational Chemistry

Preface to the First Edition xv

Preface to the Second Edition xix

Acknowledgments xxi

1 What are Theory, Computation, and Modeling? 1

1.1 Definition of Terms 1

1.2 Quantum Mechanics 4

1.3 Computable Quantities 5

1.3.1 Structure 5

1.3.2 Potential Energy Surfaces 6

1.3.3 Chemical Properties 10

1.4 Cost and Efficiency 11

1.4.1 Intrinsic Value 11

1.4.2 Hardware and Software 12

1.4.3 Algorithms 14

1.5 ...