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HyperChem Computational Chemistry
HyperChem Computational Chemistry



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Название: HyperChem Computational Chemistry

Язык: en

Рубрика: Computer science/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1996

Количество страниц: 366

Добавлена в каталог: 19.02.2007

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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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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