Clementi - Modern Techniques in Computational Chemistry: MOTECC(TM)-90

Modern Techniques in Computational Chemistry: MOTECC(TM)-90

Medium: Buch

ISBN: 978-94-010-7495-7

Verlag: Springer Netherlands

Erscheinungstermin: 08.10.2011

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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.