Modern Techniques in Computational Chemistry MOTECC -90 [Hardcover]

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 NinelÃ<