A General SCF Theory - Carbo, Ramon

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Sommaire:
I. Historical Review.- 1. The Open Shell Development.- 2. The Multiconfigurational Scheme.- II. Electronic Energy, Fock Operators and Coupling Operators.- 1. Introduction.- 2. General Energy Expression.- 3. General Coulomb and Exchange Operators.- 4. Energy and Lagrangian Variation: Fock Operators and Euler Equations.- 5. Coupling Operator.- 6. Null Gradient Coupling Operator Part.- 7. Lagrange multipliers Hermitean Condition Coupling Operator Part.- 8. LCAO Form of Coupling Operator.- 9. Simplified Energy Forms. Monoconfigurational Open Shell.- 10. Closed Shell.- 11. Corollary.- III. Eigenspace Manipulations.- 1. Introduction.- 2. General Formalism.- 3. Unconditional Convergence in SCF Procedures: Level Shift Techniques.- IV. Multiconfigurational Structure of Monoconfigurational SCF Procedures.- 1. Monoconfigurational Energy and Euler Equations.- 2. Results.- 3. Final Remarks.- V. Paired Excitation Multiconfigurational SCF.- 1. Closed Shell MCPESCF Theory.- 2. Complete MCPE Energy Expression.- 3. Two Electron Systems.- 4. MCPESCF Theory with an Invariant Closed Shell.- 5. Open Shell PEMCSCF.- 6. Special Cases.- VI. SCF Perturbation Theory.- 1. Perturbation Theory.- 2. Open Shell SCF Theory.- 3. Interaction of Two Molecules as an Application Example.- VII. General Theory for Two and Three Electron Systems.- 1. Two Electron Systems.- 2. Three Electron Systems.- VIII. Approximate SCF Theories.- 1. Atomic Orbital Representation.- 2. Decomposition of the Electronic Repulsion Matrix.- 3. Empirical Approximate Methods.- 4. Model Potentials: Huzinaga's Approach.- IX. Miscellaneous Remarks.- 1. A Synthetic Approach.- 2. The Concept of Shell.- 3. Symmetry.- 4. Optimization of Non-Linear Parameters.- 5. Generalized Brillouin's Theorem and Off-Diagonal Hermitean Conditions onLagrange Multipliers.- 6. Error Analysis.- 7. Mathematical Structure of SCF.- X. The Problem of the Helium Atom First Excited Singlet State.- 1. A Possible Solution.- 2. The Triplet Catastrophe.- 3. Further Analysis of the The Triplet Catastrophe.- 4. Some Results on Monoconfigurational He SCF.- XI. Applications.- 1. Introduction.- 2. SCF Study of Water: Ground and Excited States.- 3. Paired Excitation Calculation on Water.- 4. Formaldehyde.- 5. Magnesium Oxyde.- 6. Nitrogen Dioxyde.- 7. Methanol.- 8. Diimine.- 9. Methylenimine.- 10. Glycine.- 11. Excited States of Some Molecules with C=O and C=N Bonds: INDO Procedure.- Appendix A: Monoconfigurational State Parameters.- Appendix B: Slater Rules.- Appendix C: Multiconfigurational Fock Operators.- Suggested Reading.- Bibliographical Survey.- A. Open Shell SCF Theory.- B. Multiconfigurational SCF Theory.