Modern techniques computational chemistry (31 Ergebnisse)

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it 'Large Scale Scientific Computation Department,' avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with 'team work,' and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy.…

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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.…

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Taschenbuch. Zustand: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it 'Large Scale Scientific Computation Department,' avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with 'team work,' and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy. 644 pp. Englisch. …

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Zustand: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenne.…

Taschenbuch. Zustand: Neu. This item is printed on demand - Print on Demand Titel. Neuware -In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it 'Large Scale Scientific Computation Department,' avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with 'team work,' and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 644 pp. Englisch. …

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Taschenbuch. Zustand: Neu. This item is printed on demand - Print on Demand Titel. Neuware -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.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 1192 pp. Englisch. …

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Taschenbuch. Zustand: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -to MOTECC-90.- Global Simulations.- MOTECC: A First ¿Assembly Line¿ to Produce Chemical Information.- An Example of Global Simulation: From 3 Nuclei and 10 Electrons to a Million Molecules.- 1CAP 3090: Parallel Processing for Large Scale Scientific and Engineering Problems.- The 1CAP 3090 Experimental System.- Parallel Processing Performance Issues.- Early 1CAP Systems.- Conclusions.- References.- 2. Independent Electron Models: Hartree-Fock for Many-Electron Atoms.- The Analytic Hartree-Fock Method.- Open Shell Methods and Roothaan Vector Coupling Coefficients.- Basis Sets for Atomic Computations.- Optimization of Orbital Exponents.- Contraction Coefficients.- Geometrical Basis Sets.- Matrix Elements, Spherical Symmetry and Integrals.- The Correlation and Pair Correlation Energies.- Density Functionals for Atomic Computations.- Configuration and Momentum Expectation Values.- The Finite Element Method (FEM).- Appendix 2A: Two-Electron Integrals.- Appendix 2B: Pseudopotentials.- References.- 3. Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms.- Preliminary.- Matrix Elements of the Hamiltonian.- Choice of Basis Sets.- Relativistic Hartree-Fock-Roothaan Equation.- Angular Coefficients.- Evaluation of Matrix Elements.- Finite Nucleus Approximation.- Open-Shell Calculations.- Vector Coupling Coefficients.- Numerical Results.- Conclusions.- References.- 4. Non-Relativistic Configuration Interaction Calculations for Many-Electron Atoms: ATOMCI.- Tensor Operator.- Recoupling Transformation.- Complete Set of Shell States.- Shell Creation Tensor Operators in LS Scheme.- Complete Shell States in LSQ Scheme.- Generation of Shell States in ATOMCI.- Matrix Elements.- Orthonormal Tensors for Many Shells.- Hamiltonian Operator.- Reduction Formulas for Matrix Elements.- Appendix 4A: Simply Reducible Group.- Integer Representation and Half Integer Representation.- Even and Odd Representation.- Three-j Symbols.- Six-j Symbols and Nine-j Symbols.- Appendix 4B: Rotation Group.- References.- 5. HYCOIN: Hylleraas Configuration Interaction Method Using Gaussian Functions.- Theory.- Applications and Specific Examples.- Appendix 5A: Two-Electron Integral Formulas.- The S Integral.- The K Integral.- The N Integral.- Appendix 5B: The R(ij) Operator.- Appendix 5C: Three-Electron Integral Formulas.- The S Integral.- The T Integral.- The K Integral.- The N Integral.- Appendix 5D: Four-Electron Integral Formulas.- The S Integral.- The T Integral.- The U Integral.- Appendix 5E: Exponential Integral Formulas.- The SE Integral.- The EE Integral.- The KE Integral.- The NE Integral.- References.- 6. HONDO: A General Atomic and Molecular Electronic Structure System.- Wavefunctions and Energies.- Closed Shell Hartree-Fock (SCF) Wavefunction.- Spin Unrestricted Open Shell Hartree-Fock (UHF) Wavefunction.- High Spin Restricted Open Shell Hartree-Fock (ROHF) Wavefunction.- General Restricted Open Shell Hartree-Fock and Generalized Valence Bond (ROHF-GVB) Wavefunctions.- Configuration Interaction (CI) Wavefunction.- Multiconfiguration Hartree-Fock (MCSCF) Wavefunction.- Moller-Plesset Perturbation (MP2, MP3, MP4).- Electronic Properties.- Dipole Polarizability and Hyperpolarizabilities.- Molecular Structure Options.- Equilibrium Structure Determination.- Transition State Determination.- Force Constant Calculation.- Infrared and Raman Intensities Calculation.- Reaction Pathway Determination.- Potential Surface Scan.- Crossing Seam Minimum Energy Point Determination.- Non-Gradient Optimization.- Other Options.- Electron Transfer Reactions.- Effective Core Potentials.- Representation of An External Field.- Miscellaneous Features.- Integrals and Derivatives.- Point Group Symmetry.- Illustrative Examples.- References.- 7. KGNMOL: A Program for Large Molecules and Molecular Interactions.- Ab Initio Computation of Large Molecules.- Basis Sets: Gaussian Type Functions.- The Hydrogen Molecule and the Water Dimer.- Basis Set Superposition Error (BSSE).- Special Options for Adding Fragments or Molecules: ADD Option.- Parallelization of KGNMOL and the MP2 Option.- Density Functional for Molecules.- Clementi-Chakravorty Electron-Pair Functional.- Program Organization and Routes.- One-Electron Integral Fonnulae.- Two-Electron Integral Formulae.- General Analytical Formulae.- Special Formulas for Integrals Involving s- and p-Type Functions.- Two-Electron Integrals with Explicit Factorization of the One-Electron Dependent Terms.- Geometrical Basis Sets and Their Use.- A New Loop Structure for Uncontracted Geometrical Basis Sets.- Appendix 7A: Normalization of Gaussian Type Functions.- Appendix 7B: The Gaussian Product Theorem.- Appendix 7C: Integrals Related to the Gamma Function.- Appendix 7D: Incomplete Gamma Function.- Definition of the Incomplete Gamma Function.- Use of Taylor Series Expansions.- Asymptotic Series for the Incomplete Gamma Function.- Use of Tabular Interpolation.- Appendix 7E: The Complete Gamma Function.- References.- 8. SIRIUS: A General Purpose Direct Second Order MCSCF Program.- Why MCSCF .- Summary of Program Features.- Theory.- Orbital Based Quantum Chemistry: The Hamiltonian.- Parameterization and Orbital Classes.- Restricted Active Space Wavefunctions.- Design of the MCSCF Wavefunction.- Restricted-step, Second-order MCSCF Optimization.- The Direct Iterative NEO Algorithm.- Implementation.- Orbital Classes, Gradient and NEO Transformation.- The Macro Iterations, Step Calculation, and Step Control.- The Micro Iterations, The Dynamical Updating of the Damping Factor, and the Direct MCSCF Step.- Integral Transformations.- Step-Control Algorithm.- Direct Configuration Interaction Theory.- RAS-CI Expansions in a CSF Basis.- Slater Determinants and Strings.- Direct CI for RAS Expansions.- Construction of Density Matrices.- Counter Rotations of CI Coefficients.- Auxiliary Optimization Algorithms.- Split Con. …