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| Preface to the Third Edition | |
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| Preface to the Second Edition | |
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| Preface to the First Edition | |
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| Iterative Methods | |
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| Iterative Methods | |
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| An Iterative Algorithm | |
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| Blackbody Radiation | |
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| Radiation Density | |
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| Wien's Law | |
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| The Planck Radiation Law | |
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| The Newton-Raphson Method | |
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| Numerical Integration | |
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| Simpson's Rule | |
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| Efficiency and Machine Considerations | |
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| Elements of Single-Variable Statistics | |
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| The Gaussian Distribution | |
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| Molecular Speeds | |
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| Applications of Matrix Algebra | |
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| Matrix Addition | |
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| Matrix Multiplication | |
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| Division of Matrices | |
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| Powers and Roots of Matrices | |
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| Matrix Polynomials | |
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| The Least Equation | |
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| Importance of Rank | |
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| Importance of the Least Equation | |
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| Special Matrices | |
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| The Transformation Matrix | |
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| Complex Matrices | |
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| What's Going On Here? | |
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| Linear Nonhomogeneous Simultaneous Equations | |
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| Algorithms | |
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| Matrix Inversion and Diagonalization | |
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| Curve Fitting | |
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| Information Loss | |
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| The Method of Least Squares | |
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| Least Squares Minimization | |
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| Linear Functions Passing Through the Origin | |
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| Linear Functions Not Passing Through the Origin | |
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| Quadratic Functions | |
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| Polynomials of Higher Degree | |
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| Statistical Criteria for Curve Fitting | |
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| Reliability of Fitted Parameters | |
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| Reliability of Fitted Polynomial Parameters | |
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| Multivariate Least Squares Analysis | |
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| Error Analysis | |
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| Molecular Mechanics: Basic Theory | |
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| The Harmonic Oscillator | |
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| The Two-Mass Problem | |
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| Polyatomic Molecules | |
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| Molecular Mechanics | |
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| Ethylene: A Trial Run | |
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| The Geo File | |
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| The Output File | |
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| TINKER | |
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| The GUI Interface | |
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| Parameterization | |
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| The Energy Equation | |
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| Sums in the Energy Equation: Modes of Motion | |
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| Cross Terms | |
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| Molecular Mechanics II: Applications | |
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| Coupling | |
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| Normal Coordinates | |
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| Normal Modes of Motion | |
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| An Introduction to Matrix Formalism for Two Masses | |
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| The Hessian Matrix | |
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| Why So Much Fuss About Coupling? | |
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| The Enthalpy of Formation | |
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| Enthalpy of Reaction | |
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| Enthalpy of Reaction at Temperatures [not equal] 298 K | |
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| Population Energy Increments | |
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| Torsional Modes of Motion | |
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| Pi Electron Calculations | |
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| Strain Energy | |
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| False Minima | |
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| Dihedral Driver | |
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| Full Statistical Method | |
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| Entropy and Heat Capacity | |
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| Free Energy and Equilibrium | |
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| Huckel Molecular Orbital Theory I: Eigenvalues | |
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| Exact Solutions of the Schroedinger Equation | |
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| Approximate Solutions | |
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| The Huckel Method | |
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| The Expectation Value of the Energy: The Variational Method | |
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| Huckel Theory and the LCAO Approximation | |
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| Homogeneous Simultaneous Equations | |
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| The Secular Matrix | |
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| Finding Eigenvalues by Diagonalization | |
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| Rotation Matrices | |
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| Generalization | |
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| The Jacobi Method | |
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| Programs QMOBAS and TMOBAS | |
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| Huckel Molecular Orbital Theory II: Eigenvectors | |
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| Recapitulation and Generalization | |
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| The Matrix as Operator | |
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| The Huckel Coefficient Matrix | |
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| Chemical Application: Charge Density | |
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| Chemical Application: Dipole Moments | |
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| Chemical Application: Bond Orders | |
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| Chemical Application: Delocalization Energy | |
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| Chemical Application: The Free Valency Index | |
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| Chemical Application: Resonance (Stabilization) Energies | |
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| Extended Huckel Theory--Wheland's Method | |
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| Extended Huckel Theory--Hoffman's EHT Method | |
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| The Programs | |
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| Self-Consistent Fields | |
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| Beyond Huckel Theory | |
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| Elements of the Secular Matrix | |
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| The Helium Atom | |
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| A Self-Consistent Field Variational Calculation of IP for the Helium Atom | |
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| The STO-xG Basis Set | |
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| The Hydrogen Atom: An STO-1G "Basis Set" | |
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| Semiempirical Methods | |
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| PPP Self-Consistent Field Calculations | |
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| The PPP-SCF Method | |
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| Ethylene | |
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| Spinorbitals, Slater Determinants, and Configuration Interaction | |
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| The Programs | |
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| Semiempirical Calculations on Larger Molecules | |
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| The Hartree Equation | |
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| Exchange Symmetry | |
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| Electron Spin | |
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| Slater Determinants | |
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| The Hartree-Fock Equation | |
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| The Fock Equation | |
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| The Roothaan-Hall Equations | |
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| The Semiempirical Model and Its Approximations: MNDO, AM1, and PM3 | |
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| The Programs | |
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| Normal Coordinates | |
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| Dipole Moments | |
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| Energies of Larger Molecules | |
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| Ab Initio Molecular Orbital Calculations | |
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| The GAUSSIAN Implementation | |
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| How Do We Determine Molecular Energies? | |
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| Why Is the Calculated Energy Wrong? | |
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| Can the Basis Set Be Further Improved? | |
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| Hydrogen | |
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| Gaussian Basis Sets | |
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| Electron Correlation | |
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| G2 and G3 | |
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| Energies of Atomization and Ionization | |
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| The GAMESS Implementation | |
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| The Thermodynamic Functions | |
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| Koopmans's Theorem and Photoelectron Spectra | |
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| Isodesmic Reactions | |
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| Density Functional Theory | |
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| Bibliography | |
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| Software Sources | |
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| Index | |