Modern Techniques in Computational Chemistry: MOTECC-91

Inhaltsverzeichnis

• 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.