Modern Techniques in Computational Chemistry: Motecc-91 -

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Sommaire:
1. Introduction to MOTECC-91.- 2. Independent Electron Models: Hartree-Fock for Many-Electron Atoms.- 3. Non-Relativistic Configuration Interaction Calculations for Many-Electron Atoms: ATOMCI.- 4. Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms.- 5. A Relativistic Multiconfiguration Self-Consistent-Field Method for Atoms.- 6. ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions.- 7. Quantum Molecular Dynamics with Gaussian Basis Set.- 8. Molecular Interactions and Large Molecules with KGNMOL.- 9. MELD: A Many Electron Description.- 10. MOLCAS: A General Purpose Quantum Chemistry Program System for Correlated Wavefunctions.- 11. AMPAC: A General Program for Chemical Calculations Using Procedures Developed by the Dewar Group.- 12. HONDO: A General Atomic and Molecular Electronic Structure System.- 13. HYCOIN: Hylleraas Configuration Interaction Method Using Gaussian Functions.- 14. SIRIUS: A General Purpose Direct Second Order MCSCF Program.- 15. Dirac-Fock Self-Consistent Field Calculations for Closed Shell Molecules with Kinetic Balance and Finite Nuclear Size.- 16. Continuum by L2 Methods: Molecular Photoionization Cross Section.- 17. RMPROP: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions.- 18. BNDPKG2: A Linear Combination of Gaussian Orbitals (LCGO) Band Structure Program for Cubic Crystals with One Atom per Unit Cell.- 19. LCAO Ab Initio Band Structure Calculations for Polymers.- 20. First Principles Molecular Dynamics.- 21. Molecular Dynamics Simulations with ab initio Interaction Potentials.- 22. Langevin Dynamics Simulations of Biomolecules.- 23. Molecular Dynamics Simulations of Fluid Flows.- 24. Brownian Dynamics Simulations of a Complex Fluid System.- 25. Protein Structure Prediction and Neural Networks.- 26. Cellular Automata.- 27. Microscopic and Mesoscopic Simulations of Complex Flows with Cellular Automata and Related Techniques.- 28. The Equations of Fluid Flow and Their Solution by Numerical Methods.- 29. The Equations of Elasticity and Their Solution by Finite Element Methods.- 30. Numerical Modeling of Axisymmetric Laminar Flames.- 31. Modeling of Atmospheric Pollutant Transport in Shorelines.- 32. Interactive Visualization Techniques for Chemistry: KGNGRAF, XWIB and REMOTE.- 33. LCAP: Loosely Coupled Array of Processors Parallel Processing Systems.- Author Index.