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Book Description Soft Cover. Condition: new. This item is printed on demand. Seller Inventory # 9789401074957
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Book Description Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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 Configuration and O. Seller Inventory # 9789401074957
Book Description Paperback. Condition: Brand New. 1192 pages. 9.21x6.14x2.33 inches. In Stock. Seller Inventory # x-940107495X
Book Description Taschenbuch. Condition: 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. Seller Inventory # 9789401074957