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| Авторизация |
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| Поиск по указателям |
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| HyperChem Computational Chemistry |
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| Предметный указатель |
* and ** in basis set name 261
1-4 electrostatic interactions 104
1-4 interactions 182 195
1-4 van der Waals interactions 104
10-12 potential 26
4-31G scale factors, table 260
6-12 function 26
6-12 potential 176
Ab initio method 251—268
Ab initio quantum mechanics 31
Absolute Energy 22
Absorption, infrared 336
Acceleration, convergence 48 112 230
Acceptance ratio 98
Accuracy, atomic charges 137
Accuracy, dipole moments 134
Accuracy, heats of formation 130
Accuracy, proton affinities 132
Accuracy, rotational barriers 133
Accuracy, UV-visible spectra 147
Accuracy, vibrational frequencies 144
Activation energies 307
Activation energy 17 133
Affinities, proton 132
All Atom force fields 28
All atoms 170 189 193
Alpha electrons 37
Alpha spins 44
AM 1 119 128 150 239 292—294
AMBER 101 106 168 188
Angle bending 174 185 189 194 211
Angle bending, sextic 185
Anharmonicity 144
Annealing time, molecular dynamics 89
Annealing, simulated 79 327
Annealing, trajectory 313
Anti-parallel spins 277
Architecture, HyperChem 155
Asterisk in basis set name 261
Atom types 168 169
Atom types, new or changed 172
Atom velocities 73
Atomic charges 137 184
Atomic mass 170
Atoms, fixed 83
Atoms, unknown type 205
Aufbau principle 41 49
Austin model 1 see “AM 1”
Averages, molecular dynamics results 85
Averaging, dynamics data 319
Averaging, dynamics, deviations 321
Back end 155
Barrier, rotational 133
Barriers, potential 82
Barriers, reaction 32
Basis set 43
Basis set superposition effects 116
Basis Set Superposition Error (BSSE) 268
Basis set, minimal 254
Basis sets, references 110 216
Basis sets, selection 109
Basis sets, split-valence 257
Basisfunctions, non-nuclear 116
Basisset, split-valence, table of KLM values 258
Bath relaxation constant 72
Beta electrons 37
Beta spins 44
Bgodic Hypothesis 311
Bibliography, computational chemistry 2
Binding energy 130
BIO+ 101 168 193
Biradicals 45
Black box — not 157
Block diagonal method 60
Block diagonal Newton — Raphson optimization 306
Boltzmann distribution 19 91 310
Bond angle bending 175
Bond angles 23
Bond breaking 46
Bond breaking/formation, simulation 90
Bond dipoles 103 184
Bond dissociation 37
Bond formation and breaking 22
Bond stretch 174
Bond stretching 175 183 189 193 209
Bond-centered orbitals 267
Bonda 23
Bonded neighbors 169
Bonding interactions 174
Born — Oppenheimer approximation 11 32 161
Boundary conditions, periodic, theory 201
Breaking bonds, simulation 90
Brillouin’s theorem 39
BSSE 116 268
Butadiene, modeling 210
Calculation types 16
Calculations, mixed mode 246
canonical ensemble 72
Capping atoms 246 248—250
Cartesian Gaussians 261
Charge density 134
Charge, formal 169
Charge-charge interaction 192
Charges, atomic 137 184
Charges, point 103
CHARMM 101 106 193
Chem.rul 170
Chemical environment 169
Chemical equilibrium 131
Chemical reactions 32 327—330
Chemical reactivity 138
CI 233 235
Clamped-nuclei approximation 161
Classical mechanics 165
Classical perturbation 267
Classical trajectory analysis 328
Closed-shell singlet ground states 38
CNDO 119 127 149 239 242 273—277
CNDO mixed model 276
Comma-separated valuesfile 322
Complete Neglect of Differential Overlap (CNDO) 239
Computational modules 155
Configuration Interaction (CI) 37 233 235
Conformational searching 78 87
Conjugate gradient 59
Conjugate gradient optimization 122 304
Conservation, energy 71 123
Constant energy 86
Constant temperature 72 87
Constant temperature/energy 77
Contour plots 243
Contracted Gaussian functions 253 254
Convergence 229
Convergence acceleration 48 112
Convergence criteria 60
Convergence limit 112
Convergence, SCF 47
Cooling time, molecular dynamics 89
Cooling, dynamics 73
Cooling, trajectory 313
Core Hamiltonian MO coefficients 266
Coreorbitala 43
Correlation energy 38
Coulomb field, external 246
Covalent radii 209
CSV file 322
Cubic stretch 168 183
Cutoff, two-electron integral 265
Cutoffs, nonbonded 64 104 181
Cutoffs, nonbonded potential 29
| Cycles, optimization 60
d orbitals, ab initio 115
d Orbitals, HOckel method 118
d-typefunctions, number 261
DBFfiles, parameters 197
Default force field 206
Default MM+force field 204
Default orbital exponents, table 270
Default scheme 182
Degenerate state 39
Density, charge 134
Density, electron 52
Density, spin 52
dielectric constant 27 84 180
Dielectric constant, distance dependent 180
Dielectric functions 103
Dielectric permittivity 180
Diffusion constant, solvent 91
Dihedral angle 187 189 194
Dihedral angle rotation 174
Dihedral angles 175 211
Dihedral potential 25
Dihedrals, improper 176
Dipole moment 52 134 240 276
Dipole, oscillating electric 336
Dipole, transition 336
Dipole-dipole interactions 179
Dipoles, bond 103 184
Direct Inversion in the Iterative Subspace (DNS) 48 230
Direct SCFcalculation 115 265
Dispersion forces 174
Dissociation, bond 37 46
Distribution function 96
DNS convergence accelerator 112 230
Docking molecules 83
Double zeta 260
Doublet 111 218 232
Doublet open-shell ground states 38
DREIDING force field 206
Dynamics data, averages 316
Dynamics results file 322
Dynamics, molecular 69
Dynamics, periods 73
Dynamics, quenched 78
Dynamicssampling interval 80
EHT 148 268—273
Eigenvector following 66 122 308
Electron density 52 241
Electron lone pairs 191
Electron spin resonance (ESR) 243
Electron-electron repulsion 252
Electronic density 121
Electronic spectra 39
Electronic spectroscopy 235
Electronic spectrum 125
Electronic states 232
Electrons, alpha and beta 37
Electrostatic interactions 103 174 179 190 192 196 213
Electrostatic potential 27 53 121 135 244—245
Energy barriers 82
Energy conservation 71 123
Energy, activation 17 133
Energy, binding 130
Energy, constant 77 86
Ensemble averaging 91
Ensemble averaging, dynamics 311
Ensemble, isokinetic vs. isothermal 72
Enthalpies 22
Enthalpy of formation 130
Environment, chemical 169
Equilibration time, molecular dynamics 88
Equilibration, molecular dynamics 74
Equilibration, trajectory 313
Equilibrium properties 19
Equilibrium, chemical 131
ESR 243
Exchange integrals, one-center 278
Exchange phenomena 277
Exchange repulsion 37 174
Excited singlet states 38
Excited state 232
Exclusion principle, Pauli 34
Extend to sp3 246
Extended Hueckel method 34 125
Extended Hueckel method, options 117
Extended Hueckel Theory (EHT) 148 219 268—273
External coulomb field 246
File, CSV 322
File, dynamics results 322
Files, snapshot 325—326
Fixed atoms 83
Fletcher-Reeves 59
Fletcher-Reeves optimization 305
Force constants, units 183
Force field options, set up 199
Force field parameters 168
Force field selection 101
Force fields 21
Force fields, distinguishing features 101
Force fields, limitations 167
Formal charge 169
Formation, heat of 130
Forming bonds, simulation 90
Free radicals 232
Frequency, dynamicssampling 80
Friction coefficient, solvent 91
Front end 155
Frontier molecular orbitals 141
Frontier orbital theory 140
Frontier orbitals 42
Frozen atoms 83
Gaussian basis set 252
Gaussian functions 252
Gaussian Type Orbitals (GTO) 43 252
Gaussians, Cartesian 261
Gaussians, Hermite 261
Geminal interactions 174
Geometric restraints 81
Geometry optimizations 16 57 132
Geometry, molecular 41
Ghost-atoms 116 267
Global minima 327
Global minimum 301
Gradient, RMS 60
Graphical User Interface 155
Ground state 232
GTO 43 252
GTO primitives 253
Half-electron excited singlet states 38
Half-electron method 233
Half-electron technique 46
Hamiltonian 162 217
Hamiltonian matrix elements 270
Hamiltonian, electronic 163
Hamiltonian, exact 162
Hamiltonian, nuclear 163
Hard nucleophiles and electrophiles 140
Harmonic approximation 144
Harmonic frequencies 124
harmonic oscillator 22
Harmonic potential 24
Hartree — Fock 37 224
Hartree — Fock approximation 126 251
Heat of formation 130
Heating time, molecular dynamics 88
Heating, dynamics 73
Heating, trajectory 313
Hermite Gaussians 261
hessian 65 308
Hessian matrix 124
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