Modern Techniques in Computational Chemistry: MOTECC™-90

Inhaltsverzeichnis

• to MOTECC-90.
• 2. Independent Electron Models: Hartree-Fock for Many-Electron Atoms.
• 3. Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms.
• 4. Non-Relativistic Configuration Interaction Calculations for Many-Electron Atoms: ATOMCI.
• 5. HYCOIN: Hylleraas Configuration Interaction Method Using Gaussian Functions.
• 6. HONDO: A General Atomic and Molecular Electronic Structure System.
• 7. KGNMOL: A Program for Large Molecules and Molecular Interactions.
• 8. SIRIUS: A General Purpose Direct Second Order MCSCF Program.
• 9. MOLCAS: A General Purpose Quantum Chemistry Program System for Correlated Wavefunctions.
• 10. MELD: A Many Electron Description.
• 11. ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions.
• 12. Continuum by L2 Methods: Molecular Photoionization Cross Section.
• 13. Dirac-Fock Self-Consistent Field Calculations for Closed Shell Molecules with Kinetic Balance and Finite Nuclear Size.
• 14. First Principles Molecular Dynamics.
• 15. LCAO Ab Initio Band Structure Calculations for Polymers.
• 16. BNDPKG2: A Linear Combination of Gaussian Orbitals (LCGO) Band Structure Program for Cubic Crystals With One Atom Per Unit Cell.
• 17. Monte Carlo and Molecular Dynamics Simulations.
• 18. Molecular Dynamics Simulations of Fluid Flows.
• 19. Brownian Dynamics Simulations of a Complex Fluid System.
• 20. Cellular Automata.
• 21. The Equations of Fluid Flow and Their Solution by Finite Element Methods.
• 22. The Equations of Elasticity and Their Solution by Finite Element Methods.
• 23. Modeling of Atmospheric Pollutant Transport in Shorelines.
• 24. Visualization Techniques and Windowing Interfaces: KGNGRAF, XWIB and REMOTE.
• 25. LCAP: Loosely Coupled Array of Processors Parallel Processing Software.
• 26. Parallel Algorithms.