Series Preface | p. xi |

Preface to the First Edition | p. xiii |

Preface to the Second Edition | p. xvii |

Prerequisites | p. 1 |

What is a Chapter 0? | p. 3 |

Branches of Mechanics | p. 4 |

Vectors, Vector Fields and Vector Calculus | p. 4 |

Vector Calculus | p. 7 |

Newton's Laws of Motion | p. 11 |

Basic Electrostatics | p. 13 |

The Schrodinger Equation | p. 16 |

Systems of Units | p. 20 |

Molecular Mechanics | p. 24 |

Vibrational Motion | p. 24 |

Normal Modes of Vibration | p. 28 |

The Quantum-Mechanical Treatment | p. 29 |

The Taylor Expansion | p. 35 |

The Morse Potential | p. 36 |

More Advanced Empirical Potentials | p. 37 |

Molecular Mechanics | p. 38 |

Professional Molecular Mechanics Force Fields | p. 44 |

A Sample MM Calculation: Aspirin | p. 46 |

The Graphical User Interface | p. 48 |

General Features of Potential Energy Surfaces | p. 51 |

Other Properties | p. 56 |

Protein Docking | p. 56 |

Unanswered Questions | p. 57 |

Dynamics | p. 58 |

Equipartition of Energy | p. 59 |

Ensembles | p. 60 |

The Boltzmann Distribution | p. 60 |

Molecular Dynamics | p. 62 |

Collection of Statistics | p. 64 |

Simulation of Systems | p. 64 |

The Monte Carlo Method | p. 69 |

The Hydrogen Molecule Ion | p. 72 |

The Born--Oppenheimer Approximation | p. 73 |

The LCAO Model | p. 76 |

Integral Evaluation | p. 77 |

Improving the Atomic Orbital | p. 80 |

More Advanced Calculations | p. 81 |

Visualization | p. 82 |

The Hydrogen Molecule | p. 85 |

The Non-Interacting Electron Model | p. 87 |

The Valence Bond Model | p. 88 |

Indistinguishability | p. 89 |

Electron Spin | p. 91 |

The Pauli Principle | p. 91 |

The Dihydrogen Molecule | p. 92 |

Configuration Interaction | p. 94 |

The LCAO--Molecular Orbital Model | p. 95 |

Comparison of Simple VB and LCAO Treatments | p. 97 |

Slater Determinants | p. 97 |

The Electron Density | p. 99 |

The General LCAO Case | p. 102 |

Population Analysis | p. 103 |

Density Functions | p. 106 |

The Hartree-Fock Model | p. 109 |

The LCAO Procedure | p. 113 |

The Electronic Energy | p. 117 |

The Koopmans Theorem | p. 117 |

Open-Shell Systems | p. 118 |

Unrestricted Hartree--Fock Theory | p. 120 |

The J and K Operators | p. 121 |

The Huckel Model | p. 122 |

Examples | p. 124 |

Bond Lengths and the Huckel model | p. 126 |

Molecular Mechanics of [pi]-Electron Systems | p. 127 |

Alternant Hydrocarbons | p. 127 |

Treatment of Heteroatoms | p. 128 |

Extended Huckel Theory | p. 129 |

The Nightmare of the Inner Shells | p. 133 |

But What is the Huckel Hamiltonian? | p. 134 |

Neglect of Differential Overlap Models | p. 135 |

The [pi]-electron Zero Differential Overlap Models | p. 136 |

The Identity of the Basis Functions | p. 143 |

The 'All Valence Electron' NDO models | p. 144 |

Basis Sets | p. 154 |

Hydrogenic Orbitals | p. 155 |

Slater's Rules | p. 157 |

Clementi and Raimondi | p. 158 |

Gaussian Orbitals | p. 161 |

The STO/nG Philosophy | p. 164 |

The STO/4--31G Story | p. 167 |

Extended Basis Sets | p. 168 |

Diffuse and Polarization Functions | p. 170 |

Effective Core Potentials | p. 171 |

Ab Initio Packages | p. 173 |

Level of Theory | p. 174 |

Geometry Input | p. 174 |

An Ab Initio HF--LCAO Calculation | p. 178 |

Visualization | p. 184 |

Electron Correlation | p. 186 |

Configuration Interaction | p. 189 |

Perturbation Theory | p. 197 |

Moller-Plesset Perturbation Theory | p. 199 |

The Dineon Pair Potential | p. 201 |

Multiconfiguration SCF | p. 203 |

Quadratic Configuration Interaction | p. 206 |

Resource Consumption | p. 208 |

Slater's X[alpha] Model | p. 209 |

The Exchange Potential | p. 211 |

The Drude Model | p. 211 |

Pauli's Model | p. 212 |

The Thomas--Fermi Model | p. 213 |

The Atomic X[alpha] Model | p. 214 |

Slater's Multiple Scattering X[alpha] Method for Molecules | p. 215 |

Density Functional Theory | p. 218 |

The Hohenberg--Kohn Theorem | p. 221 |

The Kohn--Sham Equations | p. 224 |

The Local Density Approximation | p. 225 |

Beyond the Local Density Approximation | p. 225 |

The Becke Exchange correction | p. 225 |

The Lee--Yang--Parr Correlation Potential | p. 226 |

Quadrature | p. 226 |

A Typical Implementation | p. 227 |

Potential Energy Surfaces | p. 230 |

A Diatomic Molecule | p. 231 |

Characterizing points on a Potential Energy Surface | p. 232 |

Locating Stationary Points | p. 234 |

General Comments | p. 238 |

Steepest Descents | p. 238 |

The Fletcher--Reeves Algorithm | p. 238 |

The Hellman--Feynman Theorem | p. 239 |

The Coupled Hartree--Fock (CPHF) Model | p. 240 |

Choice of Variables | p. 241 |

Normal Coordinates | p. 245 |

Searching for Transition States | p. 249 |

Surface-Fitting | p. 249 |

Dealing with the Solvent | p. 252 |

Langevin Dynamics | p. 252 |

The Solvent Box | p. 253 |

The Onsager Model | p. 254 |

Hybrid Quantum-Mechanical and Molecular Mechanical Methods | p. 260 |

Primary Properties and their Derivatives | p. 265 |

Electric Multipole Moments | p. 266 |

The Multipole Expansion | p. 269 |

Charge Distribution in an External Field | p. 271 |

Implications of Brillouin's Theorem | p. 271 |

Electric Dipole Moments | p. 272 |

Analytical Gradients | p. 276 |

Electric Quadrupole Moments | p. 276 |

Electric Field Gradients | p. 277 |

The Electrostatic Potential | p. 279 |

Induced Properties | p. 282 |

Induced Dipoles | p. 282 |

Energy of Charge Distribution in Field | p. 283 |

Multipole Polarizabilities | p. 284 |

Polarizability Derivatives | p. 285 |

A Classical Model of Dipole Polarizability | p. 285 |

Quantum-Mechanical Calculations of Static Polarizabilities | p. 287 |

Derivatives | p. 290 |

Interaction Polarizabilities | p. 292 |

The Hamiltonian | p. 294 |

Magnetizabilities | p. 296 |

Gauge Invariance | p. 296 |

Non-Linear Optical Properties | p. 298 |

Time-Dependent Perturbation Theory | p. 298 |

Time-Dependent Hartree--Fock Theory | p. 300 |

Miscellany | p. 302 |

The Floating Spherical Gaussian (FSGO) Model | p. 302 |

Hyperfine Interactions | p. 304 |

Atoms in Molecules | p. 316 |

Thermodynamic Quantities | p. 319 |

References | p. 325 |

Index | p. 331 |

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