REVIEWS IN COMPUTATIONAL CHEMISTRY

Subject Index, Volume 4 (1993)

The numbers following each term refer to the pages on which it is mentioned. Computer programs are denoted in boldface; databases and journals are in italics. (This document does not contain the minor corrections that were made to the proofs.)

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Ab initio calculations, 1, 71, 104, 116, 153, 155, 181, 196
Ab initio
programs, 38, 167
Ab initio
theory, 159
ACES, 27, 247
Acrylonitrile, 214
Adjoined basis scheme, 2
Adjoined function, 13
Al4(C5H5), 20
ALADDIN, 254
Alchemy II, 215
Alchemy III, 153, 172, 233
n
-Alkanes, 133
AM1, 38, 168, 181
AMBER, 172, 176, 241
AMPAC, 38, 46, 168, 237, 247, 250
AMSOL, 250
Anaconda, 254
Analogous saddle points, 40
ANNEAL-RING, 241
Anthracene, 7
Antibody Modelling, 254
Antisymmetry, 160
Apex, 242
Approximate charge distributions, 13
Argon, 82, 115, 123, 131, 175, 181
Argus, 247
ASTERIX, 19, 247
ATOM, 236
Atom exchange reactions, 87
ATOMCI, 250
Atomic charge, 165
Atomic orbitals, 160
Atomic units, 160
ATOMPLUS, 190, 237
Atoms, 185
ATOMSCF, 250
Augmented Hessian method, 45
AUTONOM, 236
Auxiliary functions, 10
AVS ChemistryViewer, 245

B9Cl9, 20
B9H9, 20
Baker and Simons method, 38
BAKMDL, 243
Ball & Stick, 179, 215, 238
Ballistic motion, 114
Barrier, 84, 91, 93, 119, 129, 130, 135
Barrier recrossings, 87
BASIC, 211
Basis functions, 164
Basis sets, 4
3-21G, 164
4-31G, 21, 164
6-31G, 164
6-31G*, 165
6-31G**, 165
6-31G(d), 165
6-31G(p,d), 165
Double zeta basis sets, 21
Double zeta plus polarization (DZP)-quality basis sets, 14
Dual basis sets, 18
Split-valence basis sets, 164, 165
STO-3G, 21, 164
TZP, 21
Beeman algorithm, 173
Belousov-Zhabotinsky reaction, 200
BENDER, 252
Bending angle, 120
Benzene, 7
BERNY optimization, 45
Bicyclobutane, 46
BIGSTRN3, 250
Bimolecular reactions, 87
Biochemical dynamics, 69
BIOGRAF, 215, 245
BLDKIT, 252
BLogP, 233
BLogW, 233
BNDPKG2, 250
BOLTZMANN, 256
Bond angle, 170
Bond lengths, 21, 170
Born-Oppenheimer approximation, 35, 159
BOSS, 246
Bovine pancreatic trypsin inhibitor (BPTI), 182
Br2, 114
BROWNIAN, 250
Browse, 249
Broyden-Fletcher-Goldfarb-Shanno (BFGS), 38
Buckminsterfullerene, 21
BUILDER, 255
1,3-Butadiene, 47
Butane, 178
Butane isomerization, 83
t
-Butyl chloride, 101, 103

C20 carbon cluster, 17, 22
C34H36N, 22
C34H36N+, 22
C60F60, 22
C60H60, 22
C60.Li+ endohedral complex, 14, 21
C70 cluster, 22
C84 cluster, 22
CAChe, 219, 233
CADPAC, 27, 38, 167, 248, 251
Cage effect, 90, 107, 113, 118
Cage potential, 129
Caging efficiency, 113
Caging process, 68, 111
CAMELEON, 254
CAMSEQ/M, 233
Canonical ensemble, 173
Canonical orbitals, 19
Carbazole-trinitrofluorenone, 2
Carbene, 47
Carbon clusters, 21
Carborane, 41
Cartesian Gaussian functions, 8
CAST-3D, 252
Catalyst, 252
CAVEAT, 253
CCl4, 83
CERIUS, 245
CH3CN isomerization, 41, 82
CHAIN, 256
Chair-boat isomerization, 84, 134
Charge bias, 94
Charge switching, 92
CHARMm, 245
CHARMM, 172, 176, 241
CHELPG, 248
Chem3D/Plus, 158, 177, 179, 189, 215, 233
ChemCad+, 234
ChemCore, 253
ChemDBS-1, 253
ChemDBS-3D, 253
ChemDIAGRAM, 238
ChemDrafter, 234
ChemDraw, 234
ChemEXHIBIT, 238
ChemFinder, 234
CHEMGRID, 255
Chemical bonding, 186, 194
Chemical kinetics, 183, 198
Chemical reactions, 67
CHEMiCALC, 238
CHEMICALC-2, 250
ChemPrint, 233
ChemVision, 238
ChemWindow, 238
Chem-X, 153,179, 234, 242, 253
2-Chlorocyclohexanone, 178
Cl2, 113
Cl2 reaction, 89, 94
CLOGP, 254
CMR, 254
CNDO/S, 250
C(NH2)3C(CN)3, 25
CNINDO, 250
CNINDO/D, 237
COBRA, 253, 254
COLUMBUS, 27, 248
COMPARE-CONFORMER, 251
Complete neglect of differential overlap (CNDO), 167
COMPOSER, 246
Computational chemistry, 149, 150, 180, 182, 229
Computer animation, 76
Computer programs
ACES, 27, 247
Alchemy II, 215
Alchemy III, 153, 172, 233
ALADDIN, 254
AMBER, 172, 176, 241
AMPAC, 38, 46, 168, 237, 247, 250
AMSOL, 250
Anaconda, 254
ANNEAL-RING, 241
Antibody Modelling, 254
Apex, 242
Argus, 247
ASTERIX, 19, 247
ATOM, 236
ATOMCI, 250
ATOMPLUS, 190, 237
ATOMSCF, 250
AUTONOM, 236
AVS ChemistryViewer, 245
BAKMDL, 243
Ball & Stick, 179, 215, 238
BENDER, 252
BIGSTRN3, 250
BIOGRAF, 215, 245
BLDKIT, 252
BLogP, 233
BLogW, 233
BNDPKG2, 250
BOLTZMANN, 256
BOSS, 246
BROWNIAN, 250
Browse, 249
BUILDER, 255
CAChe, 219, 233
CADPAC, 27, 38, 167, 248, 251
CAMELEON, 254
CAMSEQ/M, 233
CAST-3D, 252
Catalyst, 252
CAVEAT, 253
CERIUS, 245
CHAIN, 256
CHARMm, 245
CHARMM, 172, 176, 241
CHELPG, 248
Chem3D/Plus, 158, 177, 179, 189, 215, 233
ChemCad+, 234
ChemCore, 253
ChemDBS-1, 253
ChemDBS-3D, 253
ChemDIAGRAM, 238
ChemEXHIBIT, 238
ChemDrafter, 234
ChemDraw, 234
ChemFinder, 234
CHEMGRID, 255
CHEMiCALC, 238
CHEMICALC-2, 250
ChemPrint, 233
ChemVision, 238
ChemWindow, 238
Chem-X, 153,179, 234, 242, 253
CLOGP, 254
CMR, 254
CNDO/S, 25
CNINDO, 250
CNINDO/D, 237
COBRA, 253, 254
COLUMBUS, 27, 248
COMPARE-CONFORMER, 251
COMPOSER, 246
CONCORD, 246, 254, 255
CONECT, 252
CONSTRICTOR, 254
DAYMENUS, 254
DelPhi, 242
Derive, 202
Desktop Molecular Modeller, 179, 234
DGAUSS, 251
DGEOM, 250
DGPLOT, 252
DIATOMIC, 177, 237
DIHDRL, 252
DISCO, 27
DISCOVER, 172, 176
DISGEO, 250
DISTMAP, 255
DMol, 27, 248
DNA/RNA Builder, 240
DNMR, 250
DOCK, 255
DRAW, 237, 250
DRUGIDEA, 239
DSTNCE, 252
ECEPP, 250
Enzymix, 245
ESCALC, 244
ESTAR, 250
EUREKA, 254
Extend, 177, 181
FDCALC, 244
FELIX, 238
FISIPL, 252
FITIT, 256
FlexModel, 246
FORTICON8, 237, 250
FRODO, 256
GAMESS, 38, 167, 249
GAUSS2, 194, 196, 237
GAUSSIAN, 3, 4, 11, 27, 38, 39, 45, 167, 215, 249
GDFB, 250
GEMINI, 254
GEPOL92, 250
GRADSCF, 249
GRID, 182, 256
GROMOS, 172, 176, 242
GSTAT, 255
H2ION, 237
HAM/3, 237
HAMOG, 234
HAZARDEXPERT, 239
HINT, 256
HMO, 237
Homology, 242
HONDO, 249
HONDO8, 250
HYCOIN, 250
HyperChem, 153, 154, 172, 176, 235
Insight/Discover, 242
ISIS, 254
Kekulé-OCR, 238
KGNGRAF, 250
KGNMCYL, 250
KGNMD, 250
KGNMOL, 250
KGNNCC, 250
Kinemage, 239
LABSWARE, 239
LabVision, 246
LAOCOON, 214
Lotus 123, 177
Ludi, 242
MACCS, 254
MacImdad, 239
MacMimic, 189, 235
MacModel, 215
MacroModel, 179, 243, 215
Macsyma, 202
MAD, 243
MAD TSAR, 243
MADNMR, 245
MAGE, 239
Maple, 177
MASCA, 244
Mathcad, 158, 177, 191, 202, 203, 207, 211
Mathematica, 158, 177, 182, 202, 203, 206, 211, 218
Mathlib, 254
MD Display, 250
MELD, 250
METABOLEXPERT, 239
MicroChem, 235
MICROMOL, 153, 167, 196
Microsoft Excel, 177
MidasPlus, 257
MLDC8, 237, 250
MMI, 177
MM2, 171, 177, 189, 215, 237, 243, 246, 251
MM3, 171, 243, 177, 246, 251
MMX, 172
MNDO91, 251
MNDOC, 250
MOBY, 153, 172, 235
MODEL, 243
MOIL, 244
MOLCAD, 246
MOLCAS-1, 250
MOLCONN-X, 239
MOLDEN, 250
MOLDRAW, 178, 237
Molecular Editor, 215, 216
Molecular Motion and Mechanics, 237
Molecular Presentation Graphics, 240
Molecules, 240
MOLIDEA, 239
MOLVIB, 237
MOLVIEW, 237
MOLY-86, 251
MOLYROO, 237
MOPAC, 38, 46, 168, 215, 217, 237, 250
MOPC, 237
MSEED, 251
MSIM4, 199
MSIMPC, 199
NAMOD, 237
NanoVision, 240
NEMESIS, 236
NEWHEL92, 252
NITRO, 246
NM Display, 251
NMR TRIAD, 246
NMR1, 246
NMRchitect, 242
NMRgraf, 245
NMRZ, 246
N.N.Charge, 240
NOEL, 251
NorMode, 237
OpenMolecule, 153, 257
Oxford Desktop Molecular Modeller, 153
PCILO3, 251
PCMODEL, 172, 179, 214, 216, 236, 240
PC-PROT+, 244
PC-TAMMO+, 244
PEFF, 251
PHOTO, 250
Pimms, 254
PLH-91, 250
PLUTO, 255
Polaris, 245
POLYATOM, 237
POLYGRAF, 245
Polymer, 242
POLYRATE, 251
POSSUM, 255
PREKIN, 239
PRODEN, 251
PRO-EXPLORE, 244
PRO-LOGP, 239
Prometheus, 244,
PRONET, 250
PROPHET, 244
PRO-QUANTUM, 244
PRO-SIMULATE, 244
Protein Predictor, 240
PROTEP, 255
PSDD, 251
PSI88, 251
Python, 254
QCFF/PI, 251
QMDCP, 250
QSPR-Polymer, 245
QUANTA/CHARMm, 245
Quattro Pro, 177
QUEST, 255
REATOM, 250
Receptor, 245
RECEPTOR, 246
RING, 237
SAVOL2, 254
SIBFA, 251
SIMCA-R, 257
SIRIUS, 250
Sketcher, 242
SPARTAN, 27, 153, 154, 167, 219, 251
SPASMS, 241
SPHGEN, 255
Stella, 177, 183, 186, 191, 200
STERIMOL, 237
STN EXPRESS, 237
STR, 179
SYBYL, 172, 176, 245
SYBYL/3DB, 255
Theorist, 158, 218
TK Solver Plus, 158, 177, 191, 202
TOPCAT, 240
TOPDRAW, 240
TOPMOST, 240, 254
TRIBL, 251
TURBOMOLE, 3, 4, 11, 20, 249
UniChem, 251
VEH-91, 250
VOID, 251
WHAT IF, 246
Wingz, 177
XDRAW, 256
X-MOL, 257
Yak, 246
Yeti, 246
ZINDO, 252
Computer simulation, 68
Computers, 153
CONCORD, 246, 254, 255
CONECT, 252
Configuration interaction (CI), 166, 193
Conformational analysis, 23
Constrained energy minimization, 51
Constrained ensemble, 75
Constrained optimization, 43
CONSTRICTOR, 254
Contact ion pair, 99, 102
Contracted basis functions, 7
Contracted gaussians, 164
Convergence acceleration tools, 16
Coordinate driving, 41
Corrected LQA method, 57
Correlation energy, 18
Coulomb integral, 161
Coulombic forces, 91
Coulombic interactions, 72
Coupled perturbed Hartree-Fock (CPHF), 3, 4
CPU performance, 6
Cross terms, 171
12-Crown-4, 23
Crystal orbital approach, 26
CS2, 84
Curriculum, 149
Curvature coupling elements, 59
Cyanine dyes, 214
Cyclobutene, 41, 46
Cyclohexane, 84, 85, 133, 152, 178
Cyclopropylmethylene, 46
Cytosine-guanine complex, 2

Davidon-Fletcher-Powell (DFP) formula, 45
DAYMENUS, 254
Delayed cage effect, 107
DelPhi, 242
Density functional theory (DFT), 27
Density matrix, 15
Derive, 202
Desktop Molecular Modeller, 179, 234
Dewar's method, 40
DGAUSS, 251
DGEOM, 250
DGPLOT, 252
Diabatic surface, 44
Diamond-square-diamond mechanism, 41
DIATOMIC, 177, 237
Diatomics, 194
Diborane, 39
Dielectric constant, 72
Diels-Alder reactions, 181
Diffusion coefficient, 175
DIHDRL, 252
Dihedral angle, 170
DIIS method, 16
Dill scent, 189
Dimensionality dilemma, 58
Dimethyl ether, 189
Dipole moment, 166
Direct SCF, 2, 6, 7
DISCO, 27
DISCOVER, 172, 176
DISGEO, 250
Disk latency, 5
Disk storage, 20
Dissipative epoch, 132
Dissipative force, 135
Dissociation, 111
Distance geometry, 182
DISTMAP, 255
Di-t-Butylbenzene, 178
DMol, 27, 248
DNA/RNA Builder, 240
DNMR, 250
DOCK, 255
Docking, 182
Double zeta basis sets, 21
Double zeta plus polarization (DZP)-quality basis sets, 14
DRAW, 237, 250
DRUGIDEA, 239
DSTNCE, 252
Dual basis sets, 18
Dynamical bottleneck, 36, 37, 53
Dynamic reaction coordinate (DRC), 38

ECEPP, 250
Eckart wavefunction, 193
Eigenvalue following method, 38, 45
Einstein relationship, 175
Electron affinities, 20, 21
Electron correlation, 21, 39
Electron densities, 12
Electron repulsion integrals (ERIs), 7
Electron solvation, 70
Electron transfer reactions, 69
Electrostatic potential, 20
Electrostatic potential energy term, 171
EMACS, 180
Empirical valence bond (EVB) method, 97, 132
Endohedral complexes, 22
Energy transfer, 117
Ensemble average, 174
Enzyme dynamics, 136
Enzymix, 245
Epochs, 124
Equation solvers, 183
Equilibration, 74
Equilibrium environment, 81
Equilibrium epoch, 124
ESCALC, 244
ESTAR, 250
Ethylene, 115
Euler integration, 51
Euler step, 55
EUREKA, 254
Evans-Polanyi rule, 130
Ewald summation, 72
Exchange integral, 161
Excitation wavelengths, 107
Excitation-relaxation reaction, 123
Exercises, 202, 206
Exohedral complexes, 22
Extend, 177, 181
Extended Hückel theory, 198

FDCALC, 244
FELIX, 238
Finite-cluster calculations, 26
First-order reaction, 183
FISIPL, 252
FITIT, 256
Fletcher-Powell (FP) method, 38
FlexModel, 246
Floating-point operations (FLOP), 11
Fluctuation-dissipation theorem, 126
Fock matrix, 14, 16, 164
Fock operator, 161, 162
Force, 171
Force constants, 53, 54
Force field, 169
FORTICON8, 237, 250
Fourier series expansion, 170
Franck-Condon factors, 109
Franck-Condon geometry, 116
Franck-Condon process, 115
Free energy perturbation (FEP) theory, 176, 182
Free energy reaction pathways, 136
Free energy simulations, 69
Friction, 127, 128
FRODO, 256
Frozen solvent nonadiabatic solvation model, 93, 103, 128

3-21G, 164
4-31G, 21, 164
6-31G, 164
6-31G(d), 165
6-31G(p,d), 165
6-31G*, 165
6-31G**, 165
GAMESS, 38, 167, 249
Gas phase dynamics, 130
GAUSS2, 194, 196, 237
GAUSSIAN, 3, 4, 11, 27, 38, 39, 45, 167, 215, 249
Gaussian basis functions, 7
Gaussian product theorem, 8
Gaussian-type function, 164
Gaussian-type orbitals, 194
GDFB, 250
Gear algorithm, 173
GEMINI, 254
Generalized Langevin equation, 108, 126, 133, 134
Generative-dissipative epoch, 124
Geometry optimization, 4
GEPOL92, 250
Glass, 83
GNUPLOT, 180
Gradient, 171
GRADSCF, 249
Grand canonical ensemble, 173
GRID, 182, 256
GROMOS, 172, 176, 242
Grote-Hynes theory, 93, 100, 103, 119, 122, 126, 128, 130
GSTAT, 255

H2, 188, 195, 211, 213
H2+, 213
H2ION, 237
Hall-Roothaan equations, 163
HAM/3, 237
Hamiltonian, 15
HAMOG, 234
Harmonic oscillator, 209
Hartree wavefunctions, 193
Hartree-Fock equations, 161
Hartree-Fock limit, 18
HAZARDEXPERT, 239
He2^2+, 195, 196
Heat capacity, 174, 203
HeH+, 195
Helium atom, 190, 191
Heptacene, 7
Hessian matrix, 4, 39, 44
Hexacene, 7
HI, 114, 137
High barriers, 83
High pressure gas, 118
High-frequency modes, 75
HINT, 256
HMO, 237
HOCl, 118
Homology, 242
Homology building, 182
HONDO, 249
HONDO8, 250
HOOH, 118
Hooke's law, 170
Horizontal recurrence relation, 11
Hot spot, 88
Hückel molecular orbitals, 153
Hückel theory, 197, 198
HYCOIN, 250
Hydrogen atom, 188
1,2-Hydrogen migration, 47
Hylleraas wavefunction, 193
HyperChem, 153, 154, 172, 176, 235
Hypervalent molecules, 168

I2, 105, 106, 108, 110, 137
ICN photodissociation, 110, 115, 125
Imaginary frequency, 40
Immediate primary cage effect, 107
Implicit methods, 52
In-core SCF, 3
Inherent structure transition surface, 90
Inherent structures, 89
Initial conditions, 72, 73
Inorganic molecules, 19
Input/output (I/O) devices, 2
Insight/Discover, 242
Instrumentation, 154
Integrators, 75
Intermediate neglect of differential overlap (INDO), 167, 181
Intermolecular forces, 71
Internal coordinates, 5, 38
Internal degrees of freedom, 36
Intramolecular randomization, 134
Intrinsic epoch, 125, 132
Intrinsic flow, 135
Intrinsic reaction coordinate (IRC), 38, 50
Ion pair association, 99
Ionization energies, 165
Ionization potential, 21
ISIS, 254
Isomerization reactions, 79, 83, 121
Isothermal-isobaric ensemble, 173

Journal of Chemical Education,
151, 178, 190, 199, 200, 216

Kekulene, 23, 24
Kekulé-OCR, 238
Kellner wavefunction, 193
KGNGRAF, 250
KGNMCYL, 250
KGNMD, 250
KGNMOL, 250
KGNNCC, 250
Kinemage, 239
Kinetic energy, 159, 173, 185
Kinetics, 184
Koopmans' theorem, 165, 186

Laboratory exercise, 179
Laboratory manual, 206
LABSWARE, 239
LabVision, 246
Langevin dynamics, 110, 134
LAOCOON, 214
Laplace transform, 9
Laser pulses, 109, 137
LaTeX, 180
Leapfrog algorithm, 173
Lennard-Jones atoms, 122
Lennard-Jones equation, 170
Lennard-Jones liquid, 121
Lennard-Jones potentials, 71
Lennard-Jones spheres, 83, 100, 107
LEPS potential, 71, 87
LEPS surface, 91
Li2O, 198
Ligand binding, 136
LiH, 211
Linear combination of atomic orbitals (LCAO), 163
Linear response theory, 132
Linear synchronous transit, 38, 40, 43
Liquid interfaces, 121
Lithium aluminum hydride reduction, 179
Local minima, 36
Local quadratic approximation, 54
Localized orbitals, 19
Locating a saddle point, 40
Locating a stationary point, 38
Long-range forces, 75
Lotus 123, 177
Low barriers, 79
Low-frequency modes, 75
Ludi, 242

MACCS, 254
MacImdad, 239
Macintosh, 153, 177, 179, 186, 190, 194, 215, 216
MacMimic, 189, 235
MacModel, 215
MacroModel, 179, 243, 215
Macsyma, 202
MAD, 243
MAD TSAR, 243
MADNMR, 245
MAGE, 239
Maple, 177
MASCA, 244
Massively parallel computation, 219
Mass-scaling, 49
Mass-weighted Cartesian coordinates, 49
Mathcad, 158, 177, 191, 202, 203, 207, 211
Mathematica, 158, 177, 182, 202, 203, 206, 211, 218
Mathematics programs, 177
Mathlib, 254
Maximum coincidence, 43
Maximum energy, 40
McMurchie-Davidson method, 10, 20
MD Display, 250
MELD, 250
Memory forces, 136
METABOLEXPERT, 239
Metacyclophanes, 179
Microcanonical ensemble, 173
MicroChem, 235
Microcomputers, 151, 179, 217
MICROMOL, 153, 167, 196
Microsoft Excel, 177
Microsolvation, 98
MidasPlus, 257
MINDO/3, 38, 116, 168, 181
Minimum energy paths (MEPS), 49, 50
Minisupercomputers, 216
MLDC8, 237, 250
MMI, 177
MM2, 171, 177, 189, 215, 237, 243, 246, 251
MM3, 171, 243, 177, 246, 251
MMX, 172
MNDO, 38, 168, 181
MNDO91, 251
MNDOC, 250
MOBY, 153, 172, 235
MODEL, 243
Models for solution reaction dynamics, 124
MOIL, 244
MOLCAD, 246
MOLCAS-1, 250
MOLCONN-X, 239
MOLDEN, 250
MOLDRAW, 178, 237
Molecular dynamics, 67, 108, 122, 172, 181
Molecular dynamics programs, 176
Molecular Editor, 215, 216
Molecular mechanics, 23, 151, 168, 172, 177, 181, 214, 216
Molecular modeling, 229, 151, 189, 214, 219
Molecular Motion and Mechanics, 237
Molecular orbital calculation, 211
Molecular orbital coefficients, 162
Molecular Presentation Graphics, 240
Molecular trajectories, 36
Molecular-time-scale generalized Langevin equation, 129
Molecules, 240
MOLIDEA, 239
Møller-Plesset perturbation theory, 4, 7, 17, 166
MOLVIB, 237
MOLVIEW, 237
MOLY-86, 251
MOLYROO, 237
MOPAC, 38, 46, 168, 215, 217, 237, 250
MOPC, 237
Morse potential, 92, 169, 208
MP2-R12 method, 18
MP2/TZP, 21
MSEED, 251
MSIM4, 199
MSIMPC, 199
Mulliken population analysis, 165
Multiconfigurational treatment, 42
Murtaugh-Sargent (MS) method, 38

n^4 bottleneck, 2, 12
n^5] dependence bottleneck, 19
NAMOD, 237
NanoVision, 240
Naphthalene, 7
Neglect of diatomic differential overlap (NDDO), 167, 181
NEMESIS, 236
NEWHEL92, 252
Newton-Raphson method, 45
Newton's equations of motion, 172, 206
NITRO, 246
NLLSQ method, 46
NM Display, 251
NMR, 214
NMR1, 246
NMR TRIAD, 246
NMRchitect, 242
NMRgraf, 245
NMRZ, 246
N.N.Charge, 240
Nobel lecture, 149
NOEL, 251
Nonbonded potential energy term, 170
Nonreactive trajectories, 68
Nonthermally activated systems, 73, 105
Norm of gradient, 46
NorMode, 237
Numerical simulation, 183, 198

Onsager regression hypothesis, 132
OpenMolecule, 153, 257
Optimization methods, 44
Orbital contours, 218
Orbital crossing, 42
Orbital energies, 164
Oregonator model, 200, 201
Orientational steric effects, 121
Oscillatory reaction, 200
Out-of-plane bends, 170
Overlap matrix, 164, 198
Overlap population, 165
Overtone induced dissociation, 118
Oxford Desktop Molecular Modeller, 153

P2F11-, 20
Page-McIver method, 60
Parameters, 171
Partial optimizations, 40
Pauli principle, 160
PCILO3, 251
PCMODEL, 172, 179, 214, 216, 236, 240
PC-PROT+, 244
PC-TAMMO+, 244
PEFF, 251
Pentacene, 7
Periodic boundary conditions, 72, 173
Personal computers (PC), 153, 172, 177, 189, 196, 206
PF6-, 20
PHOTO, 250
Photodissociation, 73, 105, 106, 112, 114, 125, 137
Photoisomerization, 115
Pickett-Strauss potential, 84
Pimms, 254
PLH-91, 250
PLUTO, 255
PM3, 38, 168
Polaris, 245
Polarization, 97
Polarization functions, 165
Polyacenes, 6, 26
POLYATOM, 237
POLYGRAF, 245
Polymer, 242
Polymers, 26
POLYRATE, 251
Positive definite Hessian, 45
POSSUM, 255
Post-Hartree-Fock methods, 166
Post-SCF calculations, 17
Potential energy, 185
Potential energy curve, 78
Potential energy surface (PES), 35, 71, 154, 166
PREKIN, 239
Prescreening of integrals, 2
Primary cage effect, 107
PRODEN, 251
PRO-EXPLORE, 244
Progress variable, 80
Project Seraphim, 158, 186, 190, 194
Projected force constant matrix, 58
PRO-LOGP, 239
Prometheus, 244,
PRONET, 250
PROPHET, 244
PRO-QUANTUM, 244
PRO-SIMULATE, 244
Protein folding, 136
Protein Predictor, 240
PROTEP, 255
Proton transfer reactions, 104
PSDD, 251
Pseudospectral approach, 14
PSI88, 251
Push-pull ethanes, 24
Python, 254

QCFF/PI, 251
QCPE, 153, 158, 168, 177, 178, 199, 237, 250,
QMDCP, 250
QSPR-Polymer, 245
Quadratic synchronous transit, 43
QUANTA/CHARMm, 245
Quantum chemistry, 153, 155, 158, 202
Quantum mechanics, 210
Quantum transition state theory, 119
Quasi-Newton methods, 44
Quattro Pro, 177
QUEST, 255

Radial distribution function, 173
Ramachandran map, 181
Random force, 135
Rare event methodology, 73, 80
Rare gas atoms, 108
Rare gas clusters, 114
Rare gas solids, 112
Rational drug design, 182
Reactant-reactant steering mechanism, 121
Reaction barrier, 82
Reaction coordinate, 41, 78, 197
Reaction epochs, 124
Reaction path, 37, 38, 50
Reaction path Hamiltonian, 57
REATOM, 250
Receptor, 245
RECEPTOR, 246
Recombination, 112
Recrossing dynamics, 77, 83, 126
Recrossing epoch, 125, 135
Reference system propagator algorithm, 75
Restricted ensemble, 75
Restricted step method, 45
RING, 237
RKR inversion, 71
Rotational barriers, 168
Rys polynomial, 10
Rys quadrature method, 9

Saddle point, 36, 43
SAVOL2, 254
Sb3F16, 20
Schrödinger's equation, 160, 206, 209
Screening, 12
Seam searching, 40, 43
Second derivative matrix, 44
Secondary cage effect, 107
Self-consistent-field (SCF) calculations, 162, 163, 187, 192, 210
Semidirect MP2 calculation, 17
Semiempirical calculations, 3, 216
Semiempirical Hamiltonians, 38
Semiempirical theory, 167, 181
Short-range forces, 75
Si60, 22
SIBFA, 251
SIGMA method, 46
SIMCA-R, 257
SIRIUS, 250
Skeleton Fock matrix, 14
Sketcher, 242
Slater determinant, 160
Slater-type orbitals, 164
SN1 reactions, 101, 137
SN2 reactions, 77, 85, 91, 93, 96, 119, 129, 137
Software, 157
Solvated transition state, 94
Solvation dynamics, 122
Solvent kinetic energy, 88
Solvent potential energy, 88
Solvents, 109
Solvent-separated ion pair, 99, 102
SPARTAN, 27, 153, 154, 167, 219, 251
SPASMS, 241
Spatial wavefunction, 160
Spearmint, 189
Spectra, 214
Spherical Gaussian basis functions, 5
SPHGEN, 255
Spin-orbitals, 160
Split-shell wavefunction, 193
Split-valence basis sets, 164, 165
Spreadsheets, 183, 207
Stationary points, 37, 38
Steepest descent, 50
Stella, 177, 183, 186, 191, 200
Steric effects, 119
STERIMOL, 237
STN EXPRESS, 237
STO-3G, 21, 164
Stochastic approach, 200
Stochastic dynamics, 133
Stochastic simulations, 84
STR, 179
Superaromaticity, 24
Superbenzene, 23
Supercomputers, 167
Superhalogens, 20
Supermolecule method, 104
SYBYL, 172, 176, 245
SYBYL/3DB, 255
Symbolic computation, 177
Symbolic manipulation, 152
Symmetry, 39
Symmetry blocking, 2, 4, 6, 14
Symmetry-adapted basis functions, 15

Taylor series expansion, 53, 172
Terminals, 179
Tetracene, 7
Textbooks, 154
Theorist, 158, 218
Thermalizing collisions, 134
Thermally activated systems, 72, 76
Thermodynamic cycle, 176
Time-dependent transmission coefficient, 84
TK Solver Plus, 158, 177, 191, 202
TOPCAT, 240
TOPDRAW, 240
TOPMOST, 240, 254
Trans-gauche
isomerization, 80, 134
Transient spectra, 111
Transition state, 60
Transition state ion pair, 99
Transition state theory, 74
Transition state trajectory set, 84
Transmission coefficient, 74, 80, 83, 84, 87, 92, 100, 122, 127
Transverse vibrational modes, 59
TRIBL, 251
TURBOMOLE, 3, 4, 11, 20, 249
Two-electron atoms, 210
Two-electron integrals, 5, 7, 12, 167
TZP, 21

Umbrella motion, 98
UniChem, 251
Upper bounds, 12

V10O28^6-, 19
Valence shell electron pair repulsion (VSEPR), 178
Van der Waals interaction, 170
Variable metric methods, 44
Variational method, 161, 205
Variational transition state theory, 57, 98, 105, 128
VAX, 179
VEH-91, 250
Velocities, 73, 173
Velocity Verlet algorithm, 75, 172, 173
Vibrational action, 58
Vibrational activation, 88
Vibrational adiabaticity, 53
Vibrational dephasing, 111
Vibrational frequencies calculations, 4, 40
Vibrational kinetic energy, 110, 112
Vibrational overtone excitation, 118
Vibrational relaxation, 111, 123
Vibrational transition state theory, 60
Vibrationally adiabatic potential, 58
Vinyl acetate, 214
Virial ratio, 185
Virtual reality, 219
VOID, 251

Water, 92, 99, 104, 115, 181, 197
Wavefunction for two-electron atoms, 190, 191
WHAT IF, 246
Wingz, 177
Workstations, 167

XDRAW, 256
Xe cluster, 114
X-MOL, 257

Yak, 246
Yeti, 246

Zeolitic catalysts, 20
ZINDO, 252

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