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| Preface to Revised edition Preface | |
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| Mathematical Review | |
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| Linear Algebra | |
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| Three-dimensional vector algebra | |
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| Matrices | |
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| Determinants | |
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| N-Dimensional Complex Vector spaces | |
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| Change of Basis | |
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| The Eigenvalue Problem | |
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| Functions of Matrices | |
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| Orthogonal functions, Eigenfunctions, and Operators | |
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| The Variation Method | |
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| The Variation principle | |
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| The Linear Variational Problem Notes, Further Reading | |
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| Many Electron Wave functions and operators | |
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| The Electronic Problem | |
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| Atomic Units | |
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| The Born-Oppenheimer Approximation | |
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| The Antisymmetry or Pauli Exclusion Principle | |
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| Orbitals, Slater Determinants, and Basis functions | |
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| Spin Orbitals and Spatial Orbitals | |
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| Hartree Products | |
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| Slater Determinants | |
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| The Hartree-Fock Approximation | |
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| The Minimal Basis H subscript 2 Model | |
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| Excited Determinants | |
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| Form of the Exact Wave function and Configuration Interaction | |
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| Operators and Matrix Elements | |
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| Minimal Basis H subscript 2 matrix Elements | |
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| Notations for One- and Two-Electron Integrals | |
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| General Rules for Matrix Elements | |
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| Derivation of the Rules for Matrix Elements | |
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| Transition from Spin Orbitals to Spatial Orbitals | |
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| Coulomb and Exchange Integrals | |
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| Pseudo-Classical interpretation of Determinantal Energies | |
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| Second Quantization | |
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| Creation and annihilation Operators and Their Anticommutation Relations | |
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| Second-Quantized Operators and Their Matrix Elements | |
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| Spin-Adapted Configurations | |
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| Spin Operators | |
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| Restricted Determinants and Spin-Adapted Configurations | |
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| Unrestricted Determinants Notes, Further Reading | |
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| The Hartree-Fock Approximation | |
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| The Hartree-Fock Equations | |
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| The Coulomb and Exchange Operators | |
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| The Fock Operator | |
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| Derivation of the Hartree-Fock Equations | |
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| Functional Variation | |
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| Minimization of the Energy of a Single Determinant | |
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| The Canonical Hartree-Fock Equations | |
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| Interpretation of Solutions to the Hartree-Fock Equations | |
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| Orbital energies and Koopmans' Theorem | |
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| Brillouin's Theorem | |
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| The Hartree-Fock Hamiltonian | |
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| Restricted Closed-Shell hartree-Fock: The Roothaan Equations | |
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| Closed-Shell Hartree-Fock: Restricted Spin Orbitals | |
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| Introduction of a Basis: The Roothaan Equations | |
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| The Charge Density | |
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| Expression for the Fock Matrix | |
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| Orthogonalization of the Basis | |
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| The SCF Procedure | |
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| Expectation Values and Population Analysis | |
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| Model Calculations on H subscript 2 and HeH superscript + | |
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| The 1s Minimal STO-3G Basis Set | |
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| STO-3G H subscript 2 | |
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| An SCF Calculation on STO-3G HeH superscript + | |
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| Polyatomic Basis Sets | |
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| Contracted Gaussian functions | |
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| Minimal Basis Sets: STO-3G | |
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| Double Zeta Basis Sets: 4-31G | |
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| Polarized Basis Sets: 6-31G and 6-31G | |
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| Some Illustrative Closed-Shell Calculations | |
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| Total Energies | |
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| Ionization Potentials | |
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| Equilibrium Geometries | |
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| Population Analysis and Dipole Moments | |
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| Unrestricted Open-Shell Hartree-Fock: The Pople-Nesbet Equations | |
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| Open-Shell Hartree-Fock: Unrestricted Spin Orbitals | |
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| Introduction of a Basis: The Pople-Nesbet Equations | |
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| Unrestricted Density Matrices | |
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| Expression for the Fock Matrices | |
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| Solution of the Unrestricted SCF Equations | |
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| Illustrative Unrestricted Calculations | |
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| The Dissociation Problem and its Unrestricted Solution Notes, Further Reading | |
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| Configuration Interaction | |
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| Multiconfigurational Wave Functions and the Structure of the Full CI Matrix | |
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| Intermediate Normalization and an Expression for the Correlation Energy 4.2 | |