INDEX Coefficient, transmission 74 Colimator 101 Complexity 7 Computer handling of chemical information 122 Configuration interaction 36 Connection table(s) 127 canonicalization of 136 to structure diagram 141 63, 82 Connectivity, decomposition by 13 80 Continental divide 77 63 Conversion coefficient 74 Coordinate representation 127 116 Coordinate system 98 Counting the trajectories 72 Β CRYM 117 Benzene 23 Crystal deterioration, treatment of .... 105 Boltzmann exponential 79 Crystallographic calculations, automating 116 Bond 15 98 Born approximation, distorted wave .. 54 Crystallography, x-ray 103 Born-Oppenheimer 22 Curves, Gaussian 11,15 Bottleneck s ) 68,84 Cycle critical 84 D equilibrium in 69,76 finding 87 DARC 127 rate-limiting 84 De Broglie wavelengths 83 simulation of infrequent events 95 Decomposition algorithm 15 Bragg angle 107 Decomposition method 11 Bystander 82 Density, canonical equilibrium probability 83 Density, classical equilibrium C probability 83 Calculations 12 automating crystallographic 116 Descendants Deterioration, crystal treatment of ... 105 molecular mechanics "strain Diffractometers, x-ray 99 energy 115 DIREC 112 probability factor 78 Distribution in the bottleneck, quasiclassical trajectory 84 equilibrium 76 Canonical equilibrium probability Dynamics, molecular 67 density 83 Canonical form 12 Ε Canonicalization of connection tables 136 46 Chebyshey series 32 Eigenvalue algorithms 36 Children 12 Eigenvalue equations Energy, free Helmholtz 80 Classical equilibrium probability density (Peq) 83 Equilibrium in the bottleneck 69 Classical path 56 distribution in the bottleneck 76 Close coupling 53 probability density, canonical 83 Code 13 Codes, fragment 125 probability density, classical 83 Coefficient, conversion 74 Euler—Lagrange equations 35
Downloaded by 80.82.77.83 on April 11, 2018 | https://pubs.acs.org Publication Date: June 1, 1977 | doi: 10.1021/bk-1977-0046.ix001
A
Adiabatic mapping Adjacency structure Algorithms, sample Ancestors Angle, Bragg Anharmonic tunneling Approximation ( s ) harmonic relation of exact TST to stochastic Automating crystallographic calculations
87 5 136 12 107 83
149 Christoffersen; Algorithms for Chemical Computations ACS Symposium Series; American Chemical Society: Washington, DC, 1977.
150
ALGORITHMS
FOR CHEMICAL
F
Factor normalizing probability trajectory-corrected frequency Fast fourier transform, use of FFT Fourier transform, use of fast Fragment codes Free energy, Helmholtz Functions, cartesian gaussian
M 91 74 74 110 110 110 125 80 32
Downloaded by 80.82.77.83 on April 11, 2018 | https://pubs.acs.org Publication Date: June 1, 1977 | doi: 10.1021/bk-1977-0046.ix001
G Gaussian curves Gaussian functions, cartesian Generation, screen Geometry, goniometer Goniometer geometry Graph(s) algorithms planar theory triconnected
103 32 141 101 101 1 11,16 2 15
H Hamiltonian Harmonic approximation relation of exact TST to Harmonic hyperplane Hartree-Fock equations Hartree-Fock function Heating Height Helmholtz free energy Hidden line algorithms Hidden surface problem Hydrological construction Hyperplane, harmonic Hyperplanes, unstable-mode
80 63, 82 80 82 21 34 90 12 80 107 107 86 82 94
I Incident Information, chemical substance Integral calculation Interconversion Isomorphic Isomorphism algorithm subgraph
3 123 28 134,141 3 8 18 3,8
J Jahn-Teller-Renner
23
L Leaves Linear notation
COMPUTATIONS
12 125
MAGIC 112 Mapping, adiabatic 87 Matrix, adjacency 5 Matrix manipulations 39 MC method 64 MC-SCF 26 MD program 64 Mechanics, classical 55 Microcanonical ensemble 79 Molecular chaos 63 dynamics 63, 67 mechanics "strain energy" calculations 115 scattering calculations, selection of algorithms for 52 Molecules, representation of 2 Monte Carlo method 64 Monte Carlo transition algorithms .... 93 Multiconfiguration SCF 26
Ν Nesbet-Shavitt method Newton-Raphson solution Nomenclature, systematic Normalizing factor Notation, linear NP-complete problems
48 35 124 91 125 11
Ο ORTEP program Orthonormal orbitals
108 36
Ρ Parent Participant Peq density Perturbation Probability density, canonical equilibrium density, classical equilibrium factor Program size Pushing
12 82 83 22 83 83 74,78 7 90
Q Quadratic minimum Quadratic saddle point Quantum chemistry corrections -mechanical scattering theory, nonrelativistic Quasiclassical trajectory calculations ..
Christoffersen; Algorithms for Chemical Computations ACS Symposium Series; American Chemical Society: Washington, DC, 1977.
80 79 21 82 52 84
151
INDEX
R
Random walk Rate-limiting bottlenecks Registration Root Roothaan SCF equation Running time
63 84 128,136 12 26 7
Downloaded by 80.82.77.83 on April 11, 2018 | https://pubs.acs.org Publication Date: June 1, 1977 | doi: 10.1021/bk-1977-0046.ix001
S
Saddle point, quadratic 79 Sample algorithms 136 Scattering, quantum 53 Scattering theory 52 algorithm for choosing appropriate 57 criteria for choosing appropriate .... 53 SCF 26 Schrodinger equation 21 Screen generation 141 Search, substructure 141 Searching, substructure 129 Self-consistent field 34 Self-consistent-field equation 26 Semiclassical methods 55 Set reduction technique, Sussenguth .. 131 Simple path 11 Simulation of infrequent events, bottleneck 95 Slater determinant ( s ) 26,38 Slater orbitals 28 Spin-eigenfunction 38 Spontaneous transitions 79 Stochastic approximations 63 Storage 7,39 Strain energy calculations, molecular mechanics 115 Structure diagram, connection table to 141 Substructure search 141 Substructure searching 129 Subtree 12
Successful transition, definition of Sussenguth set reduction technique .. Symmetry Systematic nomenclature
75 131 98 124
Τ Theory, transition state 63, Thermalization Thomas-Fermi density model Trajectory ( -ies ) calculations, quasiclassical conditions -corrected frequency factor counting the Transformations Transition(s) algorithms, Monte Carlo definition of successful spontaneous state theory 63, Transmission coefficient Tree, decomposition Trees, codes for TST relation to harmonic approximation Tunneling
67 87 21 70 84 71 74 72 40 93 75 79 67 74 15 11 67 80 83
U Unstable-mode hyperplanes
94
W Watershed Wavelengths, de Broglie WBK approximation
77 83 57
X X-ray crystallography X-ray diffractometers
Christoffersen; Algorithms for Chemical Computations ACS Symposium Series; American Chemical Society: Washington, DC, 1977.
98 99
