Table Of Content

Subject index Abi nitio algorithms 337 Inelastic and reactive scattering 283 Active orbitals 81 Instruction streams 155 Acyclic walks 403 Integral equations 297 ANO 419 Integral transformation 115 Ionic radii 373 Basis set expansion 141 Ionization potential 419 Basis set limit 361 Basis set polarization approach 123 Jug’s index 377 Bond border index 377 Bond distances 81 Lattice animals 379 Length representation 93 Chemical distance 65 Ligand polarization 349 Chemical reactions 183, 191, 199, 241 Localized orbitals 389 Cluster model 413 CNDO approximation 141 Matrix elements 43, 53 Complex ion 349 Maximum bond order 377 Complexity 379 Memory management 241 Computer memory 155 Metal surfaces 413 Convergence 93 Molecular dynamics 271 Correlated molecular wave functions 419 Molecular electric properties 123 Coupled cluster approach 1 Molecular orbitals 115 CPHF 115 Moments 403 C programming language 1 MP2 115 Cross sections 183, 191 Multifrontal method 169 Crystal field 349 Outgoing wave variational principle 241 Data streams 155 Oxygen chemisorption 413 Density functionals 373 Dipole moments and polarizabilities of the Parallel algorithms 337 second-row hydrides 123 Parallel computer architectures 155 Direct methods 115 Parallel computing 175, 191, 199, 297, 323 Discrete polynomials 283 Parallelization 169 Dissociation channels 105 Parallel super-computer 225 Distributed memory 191, 323 Partial cross sections 313 Phosphorus(I) oxide 105 Electron affinity 419 Polarizability 419 Electron correlation 361 Polarization corrected potential 141 Electron repulsion integrals 115 Polarized basis sets 123 Electronic spectrum 105 Processor granularity 155 Electronic structure 1 Proton affinity 141 Electrostatic potentials 373 Elimination tree 169 Quantum dynamics 175, 183, 199, 241, 271 Excitation energies 105 Quantum eigenvalues 215 Exotic atoms 373 Quasiclassical trajectories 323 FH, 183 Rate constants 323 Finite difference boundary value method 241 Reaction distance 65 Reaction graphs 65 Gaussian elimination 169 Reactive Infinite Order Sudden Geometry optimization 105 Approximation 191 Graph theory 65 Reactive scattering 225 Reactive scattering resonance 313 Hiickel theory 403 Resonance behaviour 313 Hydroxyl ion A3/7 state 81 Resonance energy 403 Hyperspherical coordinates 183, 225 Restricted active space (RAS) SCF 81 VI Schrédinger equation 1 Transition moments 93 Second quantization equations 1 Two-electron integrals 115 Second row atoms 419 Shape analysis 379 Vectorization 169 Shared memory 191, 323 Velocity representation 93 Shared memory computers 337 Vibrational coordinates 349 Similarity 379 Vibrational energies 215 Sparse linear equations 169 Vibrational frequencies 105 Spherical harmonics 283 Vibronic intensities 349 Subduction coefficients 43 Symmetry 115 Wave packets 175, 297 Time-dependent quantum theory 313 Weyl tableau 43, 53 Transition metal molecules 389 Wiberg index 377