Index

(non)-append mode, 64
*, 47
-central, 228
-fanal, 200
-frznuclei, 227, 228
-level rirpa, 98
-relax, 97, 117
-ri, 221
-ri -level rirpa, 221
.map, 201, 362
.sys.data, 54
$2e-ints´_  shell_statistics, 374
$2e-ints_shell_statistics, 374
$D2-diagnostic, 338
$TURBODIR/uff/parms.in, 279
$actual step, 234
$alpha shells, 139, 158, 275, 297
$anadens, 200
$atoms, 65, 145, 148, 273, 274, 299, 316, 325
$barrier, 366
$basis, 65, 104, 108, 272, 347
$beta shells, 139, 158, 275, 297
$boys, 351
$c1algorithm, 325
$cabs, 170, 184
$cbas, 169, 170, 183, 184, 208, 219, 221, 325, 326, 339
$cbasopt, 325
$cc2_natocc, 338
$cdspectrum, 160, 320, 326
$cgrad, 338, 339
$closed shells, 67, 68, 139, 274, 289, 296, 297
$collinear, 304
$constraints, 367
$coord, 53, 55, 104, 107–109, 142, 144, 147, 227, 238, 272, 277–279, 347
$coordinateupdate, 104, 340
    dqmax, 340
    interpolate, 340
    statistics, 340
$corrgrad, 346
$cosmo, 307–311
    allocate_nps, 308
    ampran, 308
    cavity, 308
        closed, 308
        open, 308
    disex, 308
    epsilon, 308
    nppa, 308
    nspa, 308
    phsran, 308
    refind, 308
    routf, 308
    rsolv, 308
    use_contcav, 308
    use_old_amat, 308
$cosmo_atoms, 307, 309
$cosmo_isodens, 310
$cosmo_isorad, 310
$cosmo_out file=, 309
$csconv, 371
$csconvatom, 371
$csmp2, 233, 371
$current, 364
$curswitchdisengage, 160
$dcosmo_rs, 311
    potential file definition, 311
$denconv, 36, 156, 169, 170, 172, 180, 183, 184, 208, 215, 283, 318, 326
$denconv 1d-7, 222
$dfdxi textout, 231, 317
$dft, 35, 156, 222, 225, 258, 283, 298, 301, 304, 313, 317
    batchsize, 286
    functional, 283
    debug, 283
    dgrenze, 287
    diffuse, 285
    fgrenze, 287
    fullshell, 286
    functional, 298
    gridordering, 287
    gridsize, 283, 298
    gridtype, 283
    nkk, 283
    nphi, 284
    ntheta, 284
    old_RbCs_xi, 284
    qgrenze, 287
    radsize, 284
    reference, 286
    rhostart, 285
    rhostop, 285
    sgrenze, 287
    symblock1, 287
    symblock2, 287
    test-integ, 286, 301
    weight derivatives, 287
$dkhparam, 304
$dkhparam 1, 304
$dkhparam 2, 304
$dkhparam 3, 304
$dkhparam 4, 304
$dkhparam 5, 304
$drvopt, 82, 226, 313, 314
    basis on, 108
$drvtol, 82
$dsenex, 301
$ecp, 156, 273
$egrad, 104, 108, 339, 346, 348
$electrostatic field, 156, 287, 288
$embed, 142, 143, 145, 146, 305, 307
    cell, 307
    charges, 307
    cluster, 307
    content, 307
    epsilon, 307
    lmaxmom, 307
    periodic, 307
    potval, 307
    wsicl, 307
$end, 53, 273
$energy, 139, 161, 273, 329, 336
$escfiterlimit, 159, 320
$esp_fit, 359
$ex_energies, 370
$excitation, 199
$excitations, 184, 190, 193, 197, 202, 203, 216, 333, 337
    bothsides, 333
    conv, 333
    exprop, 197, 333
    irrep, 333
    leftopt, 333
    oldnorm, 333
    preopt, 333
    spectrum, 202, 333
    thrdiis, 333
    tmexc, 203, 333
    xgrad, 333
$exopt, 161, 322
$fermi, 81, 287
    hlcrt, 287
    nue, 287
    stop, 287
    tmend, 287
    tmfac, 287
    tmstrt, 287
$firstorder, 288
$fldopt, 156, 287, 288
    1st derivative, 289
    2nd derivative, 289
    edelt, 289
    fields, 289
    geofield, 289
$forceapprox, 106–110, 273, 340, 343, 344, 346, 347
    format, 346
$forceconv, 315, 316
$forceinit, 51, 344, 347
    diag, 344
        carthess, 345
        default, 344
        individual, 344
    off, 107, 344
    on, 51, 107, 110, 340, 344, 347
        carthess, 51, 111, 347
        diag, 110
$forceiterlimit, 315, 316
$forcestatic, 347
$forceupdate, 107, 341, 347
    ahlrichs, 341
        indgeo, 342
        maxgeo, 341
        numgeo, 341
    allow, 343
    bfgs, 341
    damping, 344
    dfp, 341
    dfp-bfgs, 341
    diagonal, 343
    ms, 341
    offdamp, 343
    offreset, 343
    pulay, 342, 347
        fail, 343
        maxpul, 342
        minpul, 342
        modus, 342
        numpul, 342
    reseig, 344
    scale, 343
    schlegel, 341
    thrbig, 344
    threig, 344
$freeze, 156, 169, 170, 172, 180, 183, 184, 208, 219, 323, 325, 326
$gap_threshold, 370
$gdiis, 139, 304
$gdiishistory, 340
$global, 104, 109, 344, 347
$globgrad, 104, 109, 346
$grad, 104, 107–109, 238, 273, 329, 336, 346, 348
$grad_send_dens, 374
$grid, 95, 354
$gw, 320
$gw gam, 321
$gw nl, 321
$gw output, 321
$gw rpa, 321
$h0hessian, 101
$hessian, 82, 104, 110, 111, 314, 315, 345
$hessian (projected), 82, 347
$hotfcht, 317
$incore, 45, 289
$intdef, 53, 55, 106, 107, 226, 272, 339, 341, 344, 345
$integral_ex, 370
$interconversion, 102, 340
    maxiter, 341
    on, 106, 340, 341
    qconv, 341
$ironly, 316
$isopts, 316
$isosub, 315, 316
$jbas, 125, 219, 221, 273, 299
$jkbas, 125, 170, 184, 219, 299
$ke_control, 366, 368
$kramers, 139, 157, 159, 219, 304
$laplace, 171, 180, 183, 184, 204, 206, 326, 327
    conv, 327
$last MP2 energy change, 345
$last SCF energy change, 345
$last excitation energy change, 161
$last step
    relax, 272
$lcg, 170, 184, 208, 209, 332
$les, 101, 225, 316
    all, 316
$lesiterlimit, 316
$lhf, 262, 302
$localize, 236, 359, 361
    mo, 359
    sweeps, 359
    thrcont, 359
$lock off, 272
$loewdin, 351
$log, 365
$log_history, 366, 368
$m-matrix, 110, 345
$mao, 352
$mao selection, 358
$marij, 125, 300
    extmax, 300
    lmaxmom, 300
    nbinmax, 300
    precision, 300
    thrmom, 300
    wsindex, 300
$maxcor, 45, 80, 169, 170, 183, 184, 208, 214, 215, 219, 225, 314, 322–326
$maximum norm of
    basis set gradient, 348
    cartesian gradient, 348
    internal gradient, 348
$md_action, 368, 369
$md_status, 365, 368
$mo output format, 289, 294
$mo-diagram, 289
$mointunit, 169, 172, 233, 324, 371
$moments, 350, 355
$moprint, 289
$mp2energy, 36, 169, 323, 325
$mp2energy SCS, 323
$mp2energy SCS pt=val1 ps=val2, 323
$mp2occ, 174, 325
$mp2pair, 324
$mulliken, 351
$mvd, 236, 355
$nac, 370
$nac_matrix, 370
$nacme, 322
$natoms, 364
$natural orbital
    occupation, 273
$natural orbital occupation file=natural, 361
$natural orbitals, 273, 289
    occupation, 289
$natural orbitals file=natural, 361
$newcoord, 224
$nmr, 233
    dft, 233
    mp2, 233
    rhf, 233
    shielding constants, 233
$nomw, 101, 315
$noproj, 315
$nosalc, 231, 315
$nprhessian, 315
$nprvibrational normal modes, 315
$nprvibrational spectrum, 315
$nsteps, 364
$oep, 259
$oldgrad, 348
$open shells, 67, 68, 274, 296
$operating system, 272
$optimize, 102, 103, 226, 339–341
    basis, 103, 339
        logarithm, 339
        scale, 339
    cartesian, 103, 339
    global, 103, 340
    internal, 103, 106, 339, 345
    redundant, 103, 339
$paboon, 352
$parallel_parameters, 374
$parallel_platform, 42, 372
$pardft, 374
$path, 272
$point_charges, 156, 290
$points, 90, 91, 95, 350
$pointval, 201, 238, 239, 360
    dens, 362
    fld, 240, 362
    fmt, 362
        cub, 363
        map, 363
        plt, 363
        txt, 363
        vec, 363
        xyz, 363
    geo, 242, 364
        line, 364
        plane, 364
        point, 364
    integrate, 361
    lmo, 241, 362
    mo, 240, 362
    nao, 241
    nmo, 362
    nto, 242
    pot, 239, 362
    xc, 240, 362
$pop, 236, 355, 356
    atoms, 356
    dos, 356
    lall, 356
    mo, 356
    netto, 356
    overlap, 356
    thrpl, 356
$pop nbo, 236, 357
$pop paboon, 236, 357
$pople, 274
$prediag, 290, 293
$printlevel, 326, 329
$properties, 88, 350
$ramanonly, 316
$rbss, 139, 304
$rdkh, 139, 304
$redund_inp, 275
$redundant, 107, 226, 339, 345
$response, 335
    conv, 335
    fop, 335
    gradient, 335
    nosemicano, 335
    nozpreopt, 335
    semicano, 335
    sop, 335
    thrsemi, 335
    zconv, 335
    zpreopt, 335
$response, 181, 184, 196, 199, 204, 335, 337
$restart, 293
$restartd, 291, 293
$ricc2, 171, 173, 178, 180, 184, 188, 189, 191, 196, 199, 205, 206, 208, 215, 327, 328, 335, 337
    adc(2), 328
    cc2, 328
    ccs, 328
    ccsd, 328
    ccsd(t), 328
    cis, 328
    cis(d), 328
    cisdinf, 328
    conv, 328
    d1diag, 328
    fmtprop, 328
    geoopt, 196, 328
    gsonly, 328
    hard_restart, 328
    intcorr, 216, 328
    iprint, 328
    lindep, 328
    maxiter, 328
    maxred, 328
    mp2, 328
    mp3, 328
    mp4, 328
    mxdiis, 328
    nohard_restart, 328
    norestart, 328
    oconv, 328
    restart, 328
    scs, 328
    sos, 328
$ricore, 77, 124, 125, 156, 160, 225, 299, 375
$ricore_slave, 375
$ridft, 156, 160, 299, 300
$rij, 299, 304
$rik, 124, 219, 299, 304
$ripop, 299
$rir12, 170, 174–176, 178, 184, 208, 209, 211, 330
    ansatz, 330
    cabs, 330
    cabsingles, 330
    ccsdapprox, 330
    comaprox, 330
    corrfac, 330
    examp, 330
    pairenergy, 330
    r12model, 330
    r12orb, 330
$rirpa, 219, 221, 321
$rlocal, 139, 305
$rlocpara, 305
$rohf, 297
$roothaan, 275, 297
$rpaconv, 155, 319, 320
$rpacor, 160, 319
$rsym, 140
$rundimensions, 291
$rx2c, 139, 304
$scfconv, 36, 79, 156, 291, 295, 318, 326
    settings for
        AOFORCE, 225
        NUMFORCE, 225
$scfconv 7, 222
$scfdenapproxl, 289, 292
$scfdiis, 291, 293
$scfdump, 289, 291, 293
$scfinstab, 124, 155, 320
    ciss, 318
    cist, 318
    dynpol, 319
    non-real, 318
    polly, 319
    rpas, 318
    rpat, 318
    singlet, 318
    soghf, 318
    spinflip, 318
    triplet, 318
    ucis, 318
    urpa, 318
$scfintunit, 40, 45, 156, 291, 293, 296, 326, 371
    file, 293
    size, 293
    unit, 293
$scfiterinfo, 293
$scfiterlimit, 293
$scfiterlimit 1, 222
$scfmo, 68, 273, 274, 289, 291, 293, 294, 298, 371
    expanded, 294
    file, 294
    format, 294
    none, 67, 294
    scfconv, 294
    scfdump, 294
$scfmo none, 67
$scforbitalorder, 294
$scforbitalshift, 294
    automatic, 295
    closedshell, 295
    individual, 295
    noautomatic, 295
$scftol, 295, 326, 371
$scratch
    $scratch
        files, 371, 373
$scratch files, 295, 345, 373
$seed, 365
$senex, 300
$sh_coeffs, 370
$sijuai_out, 231, 317
$soes, 156, 159, 161, 319, 320, 322
$soghf, 138, 139, 157, 159, 219, 237, 304, 305
$spectrum, 160, 320, 326
$spinor, 139
$start vector
    generation, 158, 320
$statistics, 293, 296
    dscf, 125, 272, 296
    dscf parallel, 296, 374
    grad parallel, 374
    kora, 296
    mpgrad, 172, 272, 296, 324
    mpshift, 233
    off, 272, 296
    polly, 296
$statpt, 99, 101, 349
    bfgs, 101
    hssfreq, 349
    hssidiag, 349
    itrvec, 100, 349
    keeptmode, 349
    powell, 101
    radmax, 349
    radmin, 349
    threchange, 100
    thrmax-displ, 100
    thrmaxgrad, 100
    thrrmsdispl, 100
    thrrmsgrad, 100
    tradius, 99, 349
    update, 349
$sum
    rules, 320
$surface_hopping, 369
$suspend off, 272
$symmetry, 156, 273
$thime, 123, 125, 156, 296, 326, 371
$thize, 123, 125, 156, 233, 289, 296, 326, 371
$title, 273, 366
$tmpdir, 205, 325, 326
$tplot, 174, 325
$traloop, 169, 172, 233, 324, 371, 373
$trand, 372
$trast, 372
$turbomole, 365
$uff, 112, 277
    maxcycle, 112
$uffgradient, 277, 279
$uffhessian, 277, 279
$ufftopology, 277, 279
$uhf, 275, 298
$uhfmo_alpha, 158, 273, 294, 298
$uhfmo_beta, 158, 273, 294, 298
$userdefined bonds, 272
$vdw_fit, 354
$velocity gauge, 320
&, 47
ṗlt, 360
NUMFORCE
    -frznuclei, 227
-frznuclei
    NUMFORCE, 227
1d-4, 222

actual, 25
actual step
    dscf, 272
ADC(2)
    RI-, 325
analysis of normal modes
    internal coordinate, 226
AOFORCE
    keywords, 314
aoforce, 14, 24, 25, 38, 39, 44, 46, 80, 82, 87, 101, 104, 110, 152, 224–228, 230, 231, 314, 346, 347
aoforce2g98, 25

B-matrix, 55, 56
babel, 33
Bend, 26
bend, 26
Boys localization, 359
Broken symmetry, 71
bsse_out, 118
bsseenergy, 116

cbasopt, 26
cc1sd..., 200
cc1td-, 200
cc1td-cc2-gs-1a1-001, 200
cc1td-cc2-xs-3a2-001, 200
CC2, 23
    RI-, 325
cc2cosmo, 26
CCL0–m-ss-xxx, 196
CCLE0-s–m-xxx, 191
CCME0-s–m-xxx, 202
CCNE0-s–m-xxx, 203
CCNL0-s–m-xxx, 197
CCRE0-s–m-xxx, 191
CCS
    RI-, 325
CCSD, 325
CCSD(T), 325
CCSD[T], 325
cgnce, 26
charge vector, 259
CIS, 23
    RI-, 325
CIS(D), 23
    RI-, 325
condition, 259
conjugate gradients, 102
control, 23, 25, 33, 35, 47, 49, 64, 67, 74, 100, 174, 199, 205, 222, 235
converged, 98
coord, 33
coordinates
    frozen, 227
core memory, 260
cos, 205, 330
COSMO
    keywords, 307
cosmo, 26, 183
cosmoprep, 26, 309
counterpoise calculation, 64
CP-corrections, 116
CPHF, 232
css, 205, 330

debug, 260
Define, 173, 222
define, 23, 28, 33–36, 38, 47–49, 51–56, 59, 64–68, 70–72, 74, 77, 83, 86, 88, 91, 92, 94, 95, 99, 100, 106, 107, 109, 116, 117, 125, 139, 156, 160, 165, 170, 175, 176, 178, 184, 201, 208, 216, 226, 235, 241, 259, 260, 271, 272, 275, 294, 297, 299, 301, 318, 326, 340, 377
degrees of freedom, 55
dens, 200
DIIS, 102, 340
dist, 26
dos_a+b, 356
dos_a-b, 356
dos_alpha, 356
dos_beta, 356
DRC, 26
DSCF
    keywords, 283
Dscf, 299
dscf, 14, 23, 24, 30, 35–42, 44, 45, 66, 67, 76, 98, 104, 115, 117, 123–127, 141, 156, 165, 171, 172, 184, 185, 199, 204, 209, 232, 235, 236, 238, 256, 261, 267, 268, 272, 273, 291, 295, 296, 301, 304, 305, 307, 311, 313, 353–355, 371, 373–375
dummy center, 53

edens, 200
EGRAD
    keywords, 322
egrad, 14, 24, 25, 36, 38, 39, 44, 46, 98, 104, 151, 152, 155, 156, 161, 162, 200, 227, 235, 236, 238, 322, 346, 353–355
eigenvalue difference, 260
Eiger, 240, 359
eiger, 26
energy, 111
environment
    variable
        OMP_NUM_THREADS, 44
        PARA_ARCH, 44
        PARNODES, 44
ESCF
    keywords, 317
escf, 14, 24, 36–39, 44, 46, 79, 141, 151, 155–162, 164, 165, 267, 305, 307, 311, 317–319, 322
evalgrad, 26
EVIB
    keywords, 317
evib, 231, 317
extended Hückel calculation, 66

FDE, 26
Freeh, 38, 225
freeh, 25
FROG
    keywords, 364
frog, 24, 38, 98, 115, 364, 367–369
frozen coordinates, 227

geometries
    excited states, 196
    ground state, 194
geometry
    manipulation of, 60
GRAD
    keywords, 313
grad, 23, 24, 35, 37–39, 41, 42, 76, 82, 98, 104, 107, 108, 115, 117, 123–127, 141, 161, 196, 204, 268, 305, 307, 311, 313, 322, 346, 348, 373–375
grad_out, 118
gradient, 199
gradients
    excited states, 196
    ground state, 194

hcore, 26

Infrared Spectra, 224
intcorr, 216
intense, 25, 227
internal coordinates
    linear combination of, 59
    manual definition of, 58
    types of, 58
intersections
    conical, 190

jmol, 27
job.<cycle>, 98
job.last, 98
job.start, 98
jobbsse, 54, 116–118
JOBEX, 125
jobex, 25, 26, 30, 34, 49, 77, 80, 97, 98, 100, 101, 111, 116, 119, 152, 161, 184, 185, 217, 221, 329, 347, 375
    -c, 97, 117
    -dscf, 97
    -energy, 97, 117
    -ex, 97
    -gcart, 97, 117
    -grad, 97
    -gradient, 117
    -keep, 97
    -l, 97, 117
    -level, 97, 117
    -ls, 97, 117
    -md, 97
    -mdfile, 97
    -mdmaster, 97
    -mem, 117
    -opt, 117
    -relax, 97, 117
    -ri, 97, 117
    -rijk, 97
    -setup, 117
    -statpt, 97
    -trans, 97
    -trimer, 117

kdg, 26
kinetic energy, 368

lalp, 359
lbet, 359
Leapfrog Verlet algorithm, 115, 364
Lhfprep, 261, 301
lhfprep, 27, 261, 301
lhfprep -asy, 262
lhfprep -kli, 262
lhfprep -num, 262
lmo, 359
log2egy, 27
log2rog, 27
log2x, 27
LT-SOS-RI-MP2, 45, 179

mdens, 200
mdlog, 115
mdmaster, 364
mdmaster, 115
Mdprep, 115, 364, 365
mdprep, 364
mdprep, 27
MECPopt, 27
MECPprep, 27
menu
    atomic attributes, 60, 63
    general, 74, 75
    geometry main, 50
    geometry menu, 52
    internal coordinate, 55, 56
    occupation number assignment, 68, 69
    start vectors, 65, 66
molecular dynamics, 114, 364
molecular orbitals
    binary format, 66
MOLOCH
    keywords, 350
moloch, 88, 91, 92, 94, 95, 235, 350
MP2
    RI-, 325
Mp2prep, 35, 172
mp2prep, 27, 36, 172
MP3, 325
MP4, 325
MPGRAD
    keywords, 322
mpgrad, 14, 23, 24, 36, 38, 39, 80, 98, 104, 108, 117, 166, 167, 169, 172–174, 199, 234–236, 238, 272, 283, 296, 307, 311, 323, 324, 346, 354, 355, 373, 375
MPSHIFT
    keywords, 371
mpshift, 14, 25, 34, 37, 38, 232–234, 372
multi-core, 44

NAO, 241
nao, 241
natural
    orbitals
        atomic, 241
        transition, 242
no weight derivatives, 231, 317
nohxx, 219, 222
not.converged, 98, 118
NTO, 242
nto, 242
NumForce, 25, 38, 39, 184, 185, 198, 199, 217, 221, 227, 311
Numforce, 24, 25, 27, 152, 161, 162, 184, 224, 225, 311, 313
NumForce -d 0.02 -central -ri -level rirpa, 221

odft, 256, 260, 261, 263
OMP_NUM_THREADS, 44
OpenMP, 44
outp, 27

PARA_ARCH, 44
parallelization
    multi-core, 44
    OpenMP, 44
    SMP, 44
    threads, 44
parms.in, 279
PARNODES, 44
past, 27
PEECM
    keywords, 305
Plane-averaged, 363
plot coefficient, 260
plotting data
    keywords, 354
population analysis, 356
properties
    excited states, 196
    ground state, 194

q, 47
quasi–Newton, 102

Raman, 25, 38, 227
raman, 27
Raman spectra, 227
RDGRAD
    keywords, 313
Rdgrad, 299
rdgrad, 23, 24, 35, 37–39, 42, 44, 46, 77, 98, 104, 107, 117, 123–125, 127, 141, 149, 161, 196, 268, 305, 307, 311, 313, 373–375
reference potential, 260
RELAX
    keywords, 339
relax, 14, 24, 26, 38, 51, 56, 83–85, 97, 98, 102–104, 106, 107, 109–111, 116–119, 339, 340, 343–345, 347, 348
restart.cc, 328
RI-ADC(2), 23, 325
RI-CC2, 23, 325
    keywords, 325
RI-CCS, 325
RI-CIS, 23, 325
RI-CIS(D), 23, 325
RI-MP2, 325
RI-MP2-F12, 45
RICC2
    keywords, 325
ricc2, 13, 14, 23, 26, 36–42, 44, 45, 62, 63, 80, 166–175, 179, 182–186, 188–193, 196, 198–202, 204, 205, 207–209, 212, 235, 237–239, 307, 325–327, 337, 346
RIDFT
    keywords, 283
Ridft, 299
ridft, 14, 23, 24, 34, 35, 37–40, 42, 44, 46, 67, 77, 78, 98, 117, 123–125, 127, 139, 141, 149, 156, 157, 165, 170, 171, 184, 185, 199, 209, 219, 222, 232, 235, 236, 238, 239, 241, 256, 267, 268, 273, 299, 300, 304, 305, 307, 311, 313, 353–355, 373, 375
RIMP2
    keywords, 322
rimp2, 23, 24, 36, 38, 62, 63, 80, 98, 104, 117, 166, 167, 169, 170, 173, 174, 182, 235, 236, 238, 323, 325, 328, 346, 353–355
Rimp2prep, 35, 170, 325, 326
rimp2prep, 36
rirpa, 25, 217–219, 222, 223, 321
Roothaan parameters, 71
rpagrad, 221, 222
rpaprof, 223

scanprep, 27
screwer, 27, 102
scs, 178, 206, 330
SCS-ADC(2), 23
SCS-CC2, 23
SCS-MP2, 205
sdg, 28
Simulated Annealing, 369
SMP, 44
sos, 206
SOS-ADC(2), 23
SOS-CC2, 23
SOS-MP2, 205
SOS-RI-MP2, 45
    fourth-order scaling, 179
spectra
    Raman, 227
spin
    flipping spins on atoms, 68
Stati, 125
stati, 28
STATPT
    keywords, 348
statpt, 24, 38, 78, 97, 99–101, 116–119
steepest descent, 102
STOP, 98
stop, 98
structure library, 53
structure optimization, 97
substitution, 53
Sysname, 30, 400, 401
sysname, 28, 30

t2x, 28, 238
Tblist, 401
tblist, 28
Tbtim, 401
tbtim, 28
temperature, 368
time, 115, 364
timestep, 364
tm2aomix, 28
tm2molden, 28, 238
Tors, 26
tors, 28
transformation
    Laplace, 179
TTEST, 399, 400, 402
TURBOMOLE, 11, 13, 15, 19, 25, 26, 28–30, 33, 35–41, 44, 47, 49, 52, 62–64, 66, 74, 75, 97, 100, 102, 107, 116, 130, 141, 145, 148, 164, 166, 167, 173, 187, 222, 224, 227, 231, 238, 271, 290, 294, 298, 305, 308, 309, 353, 365, 373, 377
TURBOMOLE
    installation, 29
    modules, 23
    quotation of, 13
    tools, 25
Turbotest, 30
twoint, 34, 40, 41

UFF
    keywords, 277
uff, 23, 51, 100, 101, 111, 112, 277, 279
uffgradient, 112
uffhessian0-0, 112
ufftopology, 112, 279, 281
    nxtn12, 279
uhfuse, 28

vector
    function, 187
velocity, 368
vibration, 27, 224
Vibrational Frequencies, 224

wave function analysis
    keywords, 354
woelfling, 25, 28, 119–121
woelfling-job, 25, 28

x2t, 28, 33, 49
xxx.map, 199