Index

(non)-append mode, 70
*, 53
-central, 246
-fanal, 216
-frznuclei, 245, 246
-level rirpa, 104
-relax, 103, 128
-ri, 237
-ri -level rirpa, 237
.map, 217, 393
.sys.data, 60
$2e-ints´_  shell_statistics, 403, 404
$2e-ints_shell_statistics, 403, 404
$D2-diagnostic, 369
$TURBODIR/uff/parms.in, 312
$actual step, 252
$alpha shells, 153, 177, 309, 329
$anadens, 216, 217
$atoms, 71, 185, 275, 279, 307, 308, 331, 351
$barrier, 397
$basis, 71, 110, 114, 306, 380
$beta shells, 153, 177, 309, 329
$boys, 383
$cabs, 186, 201
$cbas, 185, 186, 200, 201, 224, 235, 237, 358, 369, 370
$cc2_natocc, 369
$cdspectrum, 179, 354, 359
$cell, 165–167, 345
$cell angs, 165
$cgrad, 369
$closed shells, 73, 74, 153, 308, 322, 328, 329
$collinear, 335
$constraints, 398
$coord, 59, 61, 110, 113–115, 245, 273, 275, 278, 289, 306, 310, 312, 380
$coordinateupdate, 110, 374
    dqmax, 374
    interpolate, 374
    statistics, 374
$corrgrad, 379
$cosmo, 339–343
    allocate_nps, 340
    ampran, 340
    cavity, 340
        closed, 340
        open, 340
    disex, 340
    epsilon, 340
    nppa, 340
    nspa, 340
    phsran, 340
    refind, 340
    routf, 340
    rsolv, 340
    use_contcav, 340
    use_old_amat, 340
$cosmo_atoms, 339, 341
$cosmo_isodens, 342
$cosmo_isorad, 342
$cosmo_out file=, 341
$csconv, 401
$csconvatom, 401
$csmp2, 251, 401
$current, 395
$curswitchdisengage, 180
$dcosmo_rs, 343
    potential file definition, 343
$denconv, 40, 176, 185, 186, 188, 196, 200, 201, 224, 231, 316, 352, 358, 370
$denconv 1d-7, 238
$dfdxi textout, 249, 352
$dft, 39, 165, 175, 238, 243, 298, 316, 330, 333, 335, 349, 352
    batchsize, 319
    functional, 316
    debug, 316
    dgrenze, 320
    diffuse, 318
    fgrenze, 320
    fullshell, 319
    functional, 330
    gridordering, 320
    gridsize, 316, 330
    gridtype, 316
    nkk, 316
    nphi, 317
    ntheta, 317
    old_RbCs_xi, 317
    qgrenze, 320
    radsize, 317
    reference, 319
    rhostart, 318
    rhostop, 318
    sgrenze, 320
    symblock1, 319
    symblock2, 319
    test-integ, 319, 333
    weight derivatives, 320
$dkhparam, 336
$dkhparam 1, 336
$dkhparam 2, 336
$dkhparam 3, 336
$dkhparam 4, 336
$dkhparam 5, 336
$drvopt, 88, 244, 349, 350
    basis on, 114
$drvtol, 88
$dsenex, 332
$ecp, 175, 306
$egrad, 110, 114, 369, 379, 381
$electrostatic field, 175, 320, 321
$embed, 273, 274, 276, 277, 337, 339
    cell, 339
    charges, 339
    cluster, 339
    content, 339
    epsilon, 339
    lmaxmom, 339
    periodic, 339
    potval, 339
    wsicl, 339
$end, 59, 283, 307
$energy, 153, 180, 307, 361, 367
$escfiterlimit, 178, 355
$esp_fit, 390
$ex_energies, 400
$excitation, 215
$excitations, 200, 201, 207, 210, 213, 218, 219, 232, 364, 365, 368
    bothsides, 365
    conv, 365
    exprop, 213, 365
    irrep, 365
    leftopt, 365
    oldnorm, 365
    preopt, 365
    spectrum, 218, 365
    thrdiis, 365
    tmexc, 219, 365
    xgrad, 365
$exopt, 180, 181, 356
$fermi, 87, 320
    addTS, 320
    hlcrt, 320
    noerf, 320
    nue, 320
    stop, 320
    tmend, 320
    tmfac, 320
    tmstrt, 320
$firstorder, 321
$fldopt, 175, 320, 321
    1st derivative, 321
    2nd derivative, 321
    edelt, 321
    fields, 321
    geofield, 321
$forceapprox, 112–116, 307, 374, 377, 379, 380
    format, 379
$forceconv, 350, 351
$forceinit, 57, 377, 380
    diag, 377
        carthess, 378
        default, 378
        individual, 378
    off, 113, 377
    on, 57, 113, 116, 374, 377, 380
        carthess, 57, 117, 380
        diag, 116
$forceiterlimit, 350, 352
$forcestatic, 380
$forceupdate, 113, 375, 380
    ahlrichs, 375
        indgeo, 375
        maxgeo, 375
        numgeo, 375
    allow, 377
    bfgs, 375
    damping, 377
    dfp, 375
    dfp-bfgs, 375
    diagonal, 376
    ms, 375
    offdamp, 377
    offreset, 377
    pulay, 376, 380
        fail, 376
        maxpul, 376
        minpul, 376
        modus, 376
        numpul, 376
    reseig, 377
    scale, 377
    schlegel, 375
    thrbig, 377
    threig, 377
$freeze, 175, 185, 186, 188, 196, 198, 200, 201, 224, 235, 357, 358, 370
$gap_threshold, 400
$gdiis, 153, 335
$gdiishistory, 374
$global, 110, 115, 378, 380
$globgrad, 110, 115, 379
$grad, 110, 113–115, 289, 307, 361, 367, 379, 381
$grad_send_dens, 404
$grid, 101, 385
$gw, 355
$gw gam, 355
$gw nl, 355
$gw output, 356
$gw rpa, 356
$h0hessian, 107
$hessian, 88, 110, 116, 117, 350, 378
$hessian (projected), 88, 379
$hotfcht, 352
$incore, 50, 322
$intdef, 59, 61, 112, 113, 244, 306, 373, 374, 378, 379
$integral_ex, 400
$interconversion, 108, 374
    maxiter, 374
    on, 112, 374, 375
    qconv, 374
$ironly, 351
$isopts, 351
$isosub, 351
$jbas, 136, 165, 235, 237, 306, 331, 344
$jkbas, 136, 186, 201, 235, 331
$ke_control, 396, 397, 399
$kpoints, 162, 166–168, 345
    kptlines, 345
    nkpoints, 345
    recipr, 345
$kramers, 153, 176, 178, 235, 335
$laplace, 187, 196, 200, 220, 222, 359, 370
    conv, 359, 370
$last MP2 energy change, 378
$last SCF energy change, 378
$last excitation energy change, 181
$last step
    relax, 306
$lcg, 186, 200, 201, 224, 225, 363
$les, 107, 243, 351
    all, 351
$lesiterlimit, 352
$lhf, 301, 334
$localize, 286, 390, 392
    mo, 390
    sweeps, 390
    thrcont, 390
$lock off, 305
$loewdin, 384
$log, 395
$log_history, 396, 397, 399
$m-matrix, 116, 378
$mao, 384
$mao selection, 389
$marij, 136, 332
    extmax, 332
    lmaxmom, 332
    nbinmax, 332
    precision, 332
    thrmom, 332
    wsindex, 332
$maxcor, 49, 87, 185, 186, 198, 200, 201, 224, 230, 235, 243, 350, 356, 357, 359, 370
$maximum norm of
    basis set gradient, 380
    cartesian gradient, 380
    internal gradient, 380
$md_action, 399
$md_status, 396, 398
$mo output format, 322, 326
$mo-diagram, 322
$mointunit, 186, 188, 251, 358, 401
$mom, 322
$moments, 285, 383, 387
$moprint, 322
$mp2energy, 185, 357
$mp2occ, 190
$mp2pair, 358
$mulliken, 383
$mvd, 285, 386
$nac, 400
$nac_matrix, 400
$nacme, 357
$natoms, 395
$natural orbital
    occupation, 307
$natural orbital occupation file=natural, 392
$natural orbitals, 307, 322
    occupation, 322
$natural orbitals file=natural, 392
$newcoord, 242
$nmr, 250
    dft, 250
    mp2, 250
    rhf, 250
    shielding constants, 250
$nomw, 107, 350
$noproj, 350
$nosalc, 248, 350
$nprhessian, 350
$nprvibrational normal modes, 351
$nprvibrational spectrum, 351
$nsteps, 395
$oep, 299
$oldgrad, 381
$open shells, 73, 74, 308, 329
$operating system, 305
$optimize, 108, 109, 244, 373–375
    basis, 109, 373
        logarithm, 373
        scale, 373
    cartesian, 109, 373
    global, 109, 373
    internal, 109, 112, 373, 378
    redundant, 109, 373
$paboon, 384
$parallel_parameters, 404
$parallel_platform, 46, 402
$pardft, 403
$path, 305
$periodic, 165, 167, 345
$periodic 1, 167
$periodic 2, 166
$periodic 3, 166
$pnoccsd, 187, 198, 370, 371
    mp2, 371
$point_charges, 175, 253, 282, 283, 336
$points, 96, 97, 101, 383
$pointval, 180, 217, 290–292, 391
    dens, 393
    fld, 291, 393
    fmt, 393
        cub, 393
        map, 393
        plt, 393
        txt, 393
        vec, 393
        xyz, 393
    geo, 294, 395
        line, 395
        plane, 395
        point, 395
    integrate, 392
    lmo, 292, 393
    mo, 292, 393
    nao, 293
    nmo, 393
    nto, 293
    pot, 291, 393
    xc, 292, 393
$pointvalper, 168, 169
$pop, 286, 387, 388
    atoms, 388
    dos, 388
    lall, 388
    mo, 388
    netto, 388
    overlap, 388
    thrpl, 388
$pop nbo, 388
$pop paboon, 389
$pople, 308
$prediag, 323, 325
$printlevel, 358, 361, 370
$properties, 94, 383
$ramanonly, 351
$rbss, 153, 336
$rdkh, 153, 336
$redund_inp, 309
$redundant, 113, 244, 373, 379
$response, 366
    conv, 366
    fop, 366
    gradient, 366
    nosemicano, 366
    nozpreopt, 366
    semicano, 366
    sop, 366
    thrsemi, 366
    zconv, 366
    zpreopt, 366
$response, 196, 200, 212, 216, 220, 366, 368
$restart, 325
$restartd, 323, 325
$ricc2, 187, 189, 194, 196, 200, 201, 205, 206, 208, 212, 215, 222, 224, 230, 231, 359, 360, 367, 368
    adc(2), 360
    cc2, 360
    ccs, 360
    ccsd, 360
    ccsd(t), 360
    cis, 360
    cis(d), 360
    cisdinf, 360
    conv, 360
    d1diag, 360
    fmtprop, 360
    geoopt, 212, 360
    gsonly, 360
    hard_restart, 360
    intcorr, 231, 360
    iprint, 360
    lindep, 360
    maxiter, 360
    maxred, 360
    mp2, 360
    mp3, 360
    mp4, 360
    mxdiis, 360
    nohard_restart, 360
    norestart, 360
    oconv, 360
    restart, 360
    scs, 360
    sos, 360
$ricore, 83, 135, 136, 175, 179, 243, 331, 404
$ricore_slave, 404
$ridft, 175, 179, 331, 332
$rij, 331, 335
$rik, 135, 235, 331, 335
$riper, 163, 165–167, 346, 347
    desnue, 347
    epsbext, 347
    lcfmmpcg, 347
    lchgprj, 347
    lenonly, 347
    lmaxmom, 347
    lmxmompcg, 347
    locmomadd, 347
    locmult, 347
    lpcg, 347
    nctrgt, 347
    northol, 347
    pcgtol, 347
    pcgtyp, 347
    pqmatdiag, 347
    pqsingtol, 347
    sigma, 347
    thrints, 347
    wsicl, 347
$ripop, 331
$rir12, 186, 190–192, 194, 200, 201, 224, 225, 227, 362, 373
    ansatz, 362
    cabs, 362
    cabsingles, 362
    ccsdapprox, 362
    comaprox, 362
    corrfac, 362
    examp, 362
    f12metric, 362
    no_f12metric, 362
    pairenergy, 362
    r12model, 362
    r12orb, 362
$rirpa, 235, 237, 356
$rlocal, 153, 336
$rlocpara, 336
$rohf, 329
$roothaan, 308, 329
$rpaconv, 174, 354, 355
$rpacor, 179, 354
$rsym, 154
$rundimensions, 323
$rx2c, 153, 336
$scfconv, 40, 85, 176, 323, 327, 352, 358, 370
    settings for
        AOFORCE, 243
        NUMFORCE, 243
$scfconv 7, 238
$scfdamp, 163
$scfdenapproxl, 322, 324
$scfdenapproxl 0, 157
$scfdiis, 323, 325
$scfdump, 322, 323, 325
$scfinstab, 135, 174, 355
    ciss, 353
    cist, 353
    dynpol, 353
    non-real, 353
    polly, 353
    rpas, 353
    rpat, 353
    singlet, 353
    soghf, 353
    spinflip, 353
    tdasoghf, 353
    triplet, 353
    ucis, 353
    urpa, 353
$scfintunit, 44, 50, 175, 323, 325, 326, 328, 358, 401
    file, 326
    size, 326
    unit, 326
$scfiterinfo, 325
$scfiterlimit, 326
$scfiterlimit 1, 238
$scfmo, 74, 307, 308, 322, 323, 325, 326, 330, 401
    expanded, 326
    file, 326
    format, 326
    none, 73, 326
    scfconv, 326
    scfdump, 326
$scfmo none, 73
$scforbitalshift, 163
$scforbitalorder, 327
$scforbitalshift, 327
    automatic, 327
    closedshell, 327
    individual, 327
    noautomatic, 327
$scftol, 327, 358, 370, 401
$scratch
    $scratch
        files, 401, 403
$scratch files, 327, 378, 403
$seed, 396
$senex, 332
$sh_coeffs, 400
$sijuai_out, 248, 352
$soes, 175, 179, 180, 354–356
$soghf, 152, 153, 176, 178, 235, 289, 335, 336
$spectrum, 179, 354, 359
$spinor, 153
$start vector
    generation, 177, 354
$statistics, 325, 328
    dscf, 136, 306, 328
    dscf parallel, 328, 404
    grad parallel, 404
    mpgrad, 188, 306, 328, 358
    mpshift, 251
    off, 306, 328
$statpt, 105, 107, 382
    bfgs, 107
    hssfreq, 382
    hssidiag, 382
    itrvec, 106, 382
    keeptmode, 382
    powell, 107
    radmax, 382
    radmin, 382
    threchange, 106
    thrmax-displ, 106
    thrmaxgrad, 106
    thrrmsdispl, 106
    thrrmsgrad, 106
    tradius, 105, 382
    update, 382
$subenergy, 157
$subsystems, 158
$sum
    rules, 355
$surface_hopping, 399
$suspend off, 305
$symmetry, 175, 307
$thime, 134, 136, 175, 328, 358, 401
$thize, 134, 136, 175, 251, 322, 328, 358, 401
$title, 307, 396
$tmpdir, 198, 221, 359, 370
$tplot, 190
$traloop, 186, 188, 251, 357, 401, 403
$trand, 402
$trast, 402
$turbomole, 396
$uff, 118, 310
    maxcycle, 118
$uffgradient, 310, 312
$uffhessian, 310, 313
$ufftopology, 310, 312
$uhf, 308, 309, 330
$uhfmo_alpha, 177, 307, 326, 330
$uhfmo_beta, 177, 307, 326, 330
$userdefined bonds, 306
$vcd, 351, 402
$vdw_fit, 386
$velocity gauge, 355
$wfn, 390
&, 53
ṗlt, 391
NUMFORCE
    -frznuclei, 245
-frznuclei
    NUMFORCE, 245
1d-4, 238

actual, 29
actual step
    dscf, 306
ADC(2)
    RI-, 358
analysis of normal modes
    internal coordinate, 244
Aoforce
    keywords, 349
aoforce, 16, 27–29, 42, 43, 48, 50, 86, 88, 93, 107, 110, 116, 143, 171, 242–248, 253, 350, 379, 402
aoforce2g98, 29

B-matrix, 61, 62
babel, 37
Bend, 30
bend, 29
Boys localization, 390
Broken symmetry, 77
bsse_out, 129
bsseenergy, 127
Buckingham, 285

cbasopt, 29
cc1sd..., 216
cc1td-, 216
cc1td-cc2-gs-1a1-001, 216
cc1td-cc2-xs-3a2-001, 216
CC2, 27
    RI-, 358
cc2cosmo, 29
CCL0–m-ss-xxx, 212
CCLE0-s–m-xxx, 208
CCME0-s–m-xxx, 218
CCNE0-s–m-xxx, 219
CCNL0-s–m-xxx, 213
CCRE0-s–m-xxx, 208
CCS
    RI-, 358
CCSD, 358
CCSD(T), 358
CCSD[T], 358
ccsdf12, 16, 27, 40, 43, 49, 68, 86, 198, 223–225, 228, 253
cgnce, 29
charge vector, 299
CIS, 27
    RI-, 358
CIS(D), 27
    RI-, 358
condition, 299
conjugate gradients, 108
control, 26, 28, 37, 39, 53, 55, 70, 73, 80, 106, 190, 216, 221, 238, 281, 283, 284, 288
converged, 104
coord, 37
coordinates
    frozen, 245
copo, 158
core memory, 299
cos, 222, 362, 372
COSMO
    keywords, 339
cosmo, 29, 200, 253
cosmoprep, 29, 341
counterpoise calculation, 70
CP-corrections, 127
CPHF, 250
css, 222, 362, 372

debug, 300
Define, 189, 238
define, 26, 32, 37–40, 42, 53–55, 57–62, 65, 70–74, 76–78, 80, 83, 89, 92, 94, 97, 98, 100, 101, 105, 106, 112, 113, 115, 127, 128, 136, 153, 165, 175, 179, 186, 191–193, 201, 217, 224, 231, 241, 244, 284, 293, 298, 300, 305, 306, 308, 326, 329, 331, 333, 352, 374, 405
degrees of freedom, 61
dens, 216, 290
desnue, 163
desnue 0, 163
desnue 1, 163
DIIS, 108, 374
dist, 29
dos_a+b, 388
dos_a-b, 388
dos_alpha, 388
dos_beta, 388
DRC, 29
DSCF
    keywords, 316
Dscf, 331
dscf, 16, 26, 27, 34, 39–42, 44–46, 48–50, 72, 73, 82, 104, 110, 121, 128, 134–138, 176, 187, 188, 201, 215, 221, 225, 241, 250, 253, 257–259, 272, 280, 284–286, 290, 296, 300, 306, 307, 323, 327, 328, 333, 336, 337, 339, 343, 344, 349, 385, 386, 401, 403, 404
dummy center, 59

edens, 216
EGRAD
    keywords, 356
egrad, 16, 27, 28, 40, 42, 43, 48, 50, 104, 110, 170, 171, 174, 175, 180, 181, 216, 245, 284–286, 290, 356, 379, 385, 386
eigenvalue difference, 300
Eiger, 292, 390
eiger, 30
energy, 117
environment
    variable
        OMP_NUM_THREADS, 48
        PARA_ARCH, 48
        PARNODES, 48
escf
    keywords, 352
escf, 16, 27, 40–43, 48, 50, 85, 170, 174–177, 179–181, 240, 241, 253, 257, 272, 337, 339, 343, 352–354, 356
evalgrad, 30
evib
    keywords, 352
evib, 28, 248, 352
export, 290
extended Hückel calculation, 72

FDE, 30
fld, 291
format, 291
Freeh, 42, 243
freeh, 28
FROG
    keywords, 395
frog, 27, 42, 104, 121, 395, 398, 399
frozen coordinates, 245

geometries
    excited states, 212
    ground state, 210
geometry
    manipulation of, 66
Grad
    keywords, 349
grad, 26, 27, 39, 41, 42, 44–46, 50, 82, 88, 104, 110, 113, 114, 121, 128, 134–138, 180, 212, 221, 253, 259, 272, 337, 339, 343, 349, 356, 379, 381, 403, 404
grad_out, 129
gradient, 216
gradients
    excited states, 212
    ground state, 210
grid, 290, 293

hcore, 30

ibos, 286
Infrared Spectra, 242
intcorr, 231
intense, 28, 245
internal coordinates
    linear combination of, 65
    manual definition of, 64
    types of, 64
intersections
    conical, 206

jmol, 30
job.<cycle>, 104
job.last, 104
job.start, 104
jobbsse, 30, 60, 127–129
JOBEX, 136
jobex, 28, 30, 34, 38, 55, 83, 86, 103, 104, 106, 107, 117, 127, 130, 167, 171, 180, 201, 202, 233, 237, 361, 380, 404
    -c, 103, 128
    -dscf, 103
    -energy, 103, 128
    -ex, 103
    -gcart, 103, 128
    -grad, 103
    -gradient, 128
    -keep, 103
    -l, 103, 128
    -level, 103, 128
    -ls, 103, 128
    -md, 103
    -mdfile, 103
    -mdmaster, 103
    -mem, 128
    -opt, 128
    -relax, 103, 128
    -ri, 103, 128
    -rijk, 103
    -setup, 128
    -statpt, 103
    -trans, 103
    -trimer, 128

kdg, 30
kinetic energy, 399

lalp, 390
lbet, 390
Leapfrog Verlet algorithm, 121, 395
lenonly on, 167
Lhfprep, 301, 333
lhfprep, 30, 300, 333
lhfprep -asy, 302
lhfprep -kli, 301
lhfprep -num, 301
lmo, 390
lmos, 286, 287
log2?, 396
log2egy, 30
log2rog, 30
log2x, 30
LT-SOS-RI-MP2, 49, 195

mdens, 216
mdlog, 121
mdmaster, 395
mdmaster, 121
Mdprep, 121, 395, 396
mdprep, 395
mdprep, 30
MECPopt, 30
MECPprep, 30
menu
    atomic attributes, 66, 69
    general, 80, 81
    geometry main, 56
    geometry menu, 58
    internal coordinate, 61, 62
    occupation number assignment, 74, 75
    start vectors, 71, 72
mo 10-12,15, 292
molden, 290
molecular dynamics, 120, 395
molecular orbitals
    binary format, 72
MOLOCH
    keywords, 382
moloch, 94, 97, 98, 100, 101, 382
mos, 287
MP2
    RI-, 358
Mp2prep, 39, 188
mp2prep, 31, 188
MP3, 358
MP4, 358
mpgrad
    keywords, 357
mpgrad, 16, 26, 27, 40, 42–44, 86, 104, 110, 114, 128, 182, 183, 185, 186, 188–190, 215, 284–286, 290, 306, 316, 328, 339, 343, 357, 379, 386, 403, 404
MPSHIFT
    keywords, 401
mpshift, 16, 28, 38, 41, 42, 250–252, 351, 402
mulliken, 286
multi-core, 48

NAO, 293
nao, 293
natural
    orbitals
        atomic, 293
        transition, 293
nbo, 286
no weight derivatives, 248, 352
nohxx, 235, 238
not.converged, 104, 129
NTO, 293
nto, 293
nto, 288
ntos, 287
NumForce, 28, 42, 43, 201, 202, 214, 215, 233, 237, 245, 343
Numforce, 27, 28, 31, 171, 181, 201, 242, 243, 253, 343, 349
NumForce -d 0.02 -central -ri -level rirpa, 237

odft, 296, 300, 301, 303
OMP_NUM_THREADS, 48
OpenMP, 48
opro, 158
orient, 394
outp, 31

paboon, 286
panama, 31, 180
PARA_ARCH, 48
parallelization
    multi-core, 48
    OpenMP, 48
    SMP, 48
    threads, 48
parms.in, 312
PARNODES, 48
past, 31
PEECM
    keywords, 337
Plane-averaged, 394
plot coefficient, 300
plotting data
    keywords, 386
PNO-MP2
    keywords, 370
pnoccsd
    keywords, 370
pnoccsd, 16, 27, 40, 43, 49, 68, 86, 183, 185–187, 189, 197, 198, 228, 253, 364, 370
population analysis, 388
pot, 291
proper, 29, 284–288, 290–293
properties
    excited states, 212
    ground state, 210

q, 53
quasi–Newton, 108

Raman, 28, 42, 245
raman, 31
Raman spectra, 245
Rdgrad
    keywords, 349
Rdgrad, 331
rdgrad, 26, 27, 39, 41, 42, 44, 46, 48, 50, 83, 104, 110, 113, 128, 134–136, 138, 156, 180, 212, 253, 259, 272, 337, 339, 343, 349, 403, 404
reference potential, 300
RELAX
    keywords, 373
relax, 16, 27, 29, 42, 57, 62, 89–91, 103, 104, 108–110, 112, 113, 115–117, 127–130, 373, 374, 377, 378, 380, 381
restart.cc, 361
RI-ADC(2), 27, 358
RI-CC2, 27, 358
    keywords, 358
RI-CCS, 358
RI-CIS, 27, 358
RI-CIS(D), 27, 358
RI-MP2, 358
RI-MP2-F12, 49
ricc2
    keywords, 358
ricc2, 15, 16, 26, 27, 29, 40–46, 48–50, 68, 86, 182, 184–191, 195, 197–203, 205–207, 209, 210, 212, 215–221, 228, 253, 280, 284, 287, 288, 290, 291, 339, 358, 359, 364, 368, 379
ricctools, 284
RIDFT
    keywords, 316
Ridft, 331
ridft, 16, 26, 27, 38, 39, 41, 42, 44, 46, 48, 50, 73, 83, 84, 104, 128, 134–136, 138, 140, 153, 156, 176, 187, 201, 202, 215, 225, 235, 238, 241, 250, 253, 257–259, 272, 280, 284–286, 290–293, 296, 306, 307, 331, 332, 335–337, 339, 343, 344, 349, 385–387, 403, 404
rimp2, 104, 110, 128, 190, 199, 284–286, 290, 339, 343, 360, 379, 385, 386
RIPER
    keywords, 344
riper, 16, 26, 41, 48, 49, 159–168, 344–346
rirpa, 28, 233–235, 238
Roothaan parameters, 77
rotate, 394
rpagrad, 237, 238
rpaprof, 238

scanprep, 31
screwer, 31, 108
scs, 194, 222, 362, 372
SCS-ADC(2), 27
SCS-CC2, 27
SCS-MP2, 221
sdg, 31
sigma, 163
sigma 0.01, 163
Simulated Annealing, 399
SMP, 48
sos, 222
SOS-ADC(2), 27
SOS-CC2, 27
SOS-MP2, 221
SOS-RI-MP2, 49
    fourth-order scaling, 195
spectra
    Raman, 245
spin
    flipping spins on atoms, 74
Stati, 136
stati, 31
STATPT
    keywords, 381
statpt, 27, 42, 84, 103, 105–107, 127–130
steepest descent, 108
STOP, 104
stop, 104
structure library, 59
structure optimization, 103
substitution, 59
Sysname, 34, 427, 429
sysname, 31, 34

t2aomix, 31
t2x, 31, 289
Tblist, 429
tblist, 32
Tbtim, 429
tbtim, 32
temperature, 399
time, 121, 395
timestep, 395
tm2molden, 31, 32, 290
Tors, 30
tors, 32
transformation
    Laplace, 195
TTEST, 427–430
TURBOMOLE, 13, 15, 17, 21, 29–34, 37, 39–45, 48, 50, 53, 55, 58, 68–70, 72, 80, 81, 103, 106, 108, 113, 127, 140, 142–144, 182, 189, 204, 237, 240, 242, 245, 248, 253, 272, 275, 279, 285, 289, 290, 305, 323, 326, 330, 337, 341, 385, 396, 402, 405
TURBOMOLE
    installation, 33
    modules, 26
    quotation of, 15
    tools, 29
Turbotest, 34
twoint, 38, 44, 45

UFF
    keywords, 310
uff, 26, 57, 106, 107, 117, 118, 310, 312
uffgradient, 118
uffhessian0-0, 118
ufftopology, 118, 312–314
    nxtn12, 312
uhfuse, 32

vector
    function, 204
velocity, 399
vibration, 31, 242
Vibrational Frequencies, 242

wave function analysis
    keywords, 386
woelfling, 29, 32, 130–132
woelfling-job, 29, 32

x2t, 32, 37, 55
xxx.map, 216