*, 77
-central, 473
-fanal, 402
-frznuclei, 472, 473
-level rirpa, 162
-relax, 161, 205
-ri, 450
-ri -level rirpa, 450
.map, 404, 797
.sys.data, 87
$2e-ints
shell_statistics, 827, 829 $2e-ints_shell_statistics, 827, 828
$D2-diagnostic, 750
$TURBODIR/uff/parms.in, 609
$actual step, 486
$alpha shells, 255, 328, 598, 656
$anadens, 401, 402
$atoms, 104, 345, 536, 541, 594, 595, 660, 707
$barrier, 810
$basis, 104, 172, 181, 182, 601, 770
$beta shells, 255, 328, 598, 656
$boys, 779
$bse, 462, 463, 721
$bse file, 723
$bse iterative, 724
$bse iterlim, 726
$bse noqpa, 722
$bse noqpw, 722
$bse thrconv, 725
$cabs, 346, 374, 751
$cbas, 345, 346, 373, 374, 422, 423, 446, 450, 732, 751, 753
$cc2_natocc, 351, 750
$cdspectrum, 331, 713, 733
$cell, 283, 290, 292, 294, 691
$cell angs, 283, 691
$cgrad, 750, 751
$closed shells, 107, 109, 255, 595, 640, 653, 656
$collinear, 668
$constraints, 812
$coord, 85, 88, 172, 178, 179, 182, 183, 472, 533, 535, 540, 561, 601, 605, 608, 609, 770
$coordinateupdate, 171, 760
dqmax, 760
interpolate, 760
statistics, 760
$corrgrad, 768
$cosmo, 680, 681, 683–687
allocate_nps, 681
ampran, 681
cavity, 681
closed, 681
open, 681
disex, 681
epsilon, 681
nppa, 681
nspa, 681
phsran, 681
refind, 681
routf, 681
rsolv, 681
use_contcav, 681
use_old_amat, 681
$cosmo_atoms, 680, 683, 684
$cosmo_isodens, 685
$cosmo_isorad, 686
$cosmo_out file=, 685
$csconv, 822
$csconvatom, 822
$csmp2, 485, 821
$current, 805
$curswitchdisengage, 332
$dcosmo_rs, 687
potential file definition, 687
$denconv, 55, 323, 345, 346, 348, 365, 373, 374, 422, 437, 623, 709, 732, 753
$denconv 1d-7, 452
$dfdxi textout, 480, 709
$dft, 54, 226, 282, 283, 300, 321, 451, 467, 581, 623, 658, 664, 668, 704, 708
batchsize, 634
functional, 623
debug, 626
dgrenze, 635
diffuse, 630
fgrenze, 635
fullshell, 634
functional, 658
gridordering, 635
gridsize, 624, 658
gridtype, 625
nkk, 626
nphi, 627
ntheta, 627
old_RbCs_xi, 628
p-junc, 636
qgrenze, 635
radsize, 629
reference, 632
rhostart, 631
rhostop, 631
s-junc, 636
sgrenze, 635
symblock1, 635
symblock2, 635
test-integ, 634, 664
weight derivatives, 635
$dkhparam, 668
$dkhparam 1, 669
$dkhparam 2, 669
$dkhparam 3, 669
$dkhparam 4, 669
$dkhparam 5, 669
$dosper, 307, 701, 702
emax, 702
emin, 702
npt, 702
scal, 702
width, 702
$drvopt, 136, 468, 704, 705
basis on, 181
$drvtol, 136
$dsenex, 662
$ecp, 321, 601
$egrad, 171, 181, 182, 751, 768, 772
$electrostatic field, 321, 636, 638
$embed, 532–534, 537, 539, 673, 679
cell, 679
charges, 679
cluster, 679
content, 679
epsilon, 680
lmaxmom, 680
periodic, 679
potval, 680
wsicl, 680
$end, 85, 551, 593
$energy, 255, 334, 602, 737, 747
$escfiterlimit, 329, 714
$esp_fit, 794
$ex_energies, 820
$excitation, 400
$excitations, 374, 375, 385, 388, 395, 406, 408, 410, 439, 741, 742, 748
bothsides, 742
conv, 742
exprop, 395, 742
irrep, 742
leftopt, 742
momdrv, 412, 742
oldnorm, 742
preopt, 742
spectrum, 406, 742
thrdiis, 742
tmexc, 408, 742
twophoton, 410, 742
xgrad, 742
$exopt, 332, 334, 727
$fermi, 135, 637
addTS, 637
hlcrt, 637
noerf, 637
nue, 637
stop, 637
tmend, 637
tmfac, 637
tmstrt, 637
$firstorder, 638
$fldopt, 321, 636, 638
1st derivative, 638
2nd derivative, 638
edelt, 639
fields, 639
geofield, 639
$forceapprox, 177–179, 181–184, 186, 602, 760, 765, 766, 769–771
format, 769
$forceconv, 705, 708
$forceinit, 81, 765, 766, 770
diag, 766
carthess, 766
default, 766
individual, 766
off, 178, 766
on, 81, 178, 186, 760, 766, 770
carthess, 81, 187, 770
diag, 186
$forceiterlimit, 705, 708
$forcestatic, 771
$forceupdate, 178, 761, 771
ahlrichs, 762
indgeo, 762
maxgeo, 762
numgeo, 762
allow, 765
bfgs, 762
damping, 765
dfp, 762
dfp-bfgs, 762
diagonal, 764
ms, 762
offdamp, 764
offreset, 765
pulay, 763, 771
fail, 764
maxpul, 764
minpul, 764
modus, 764
numpul, 764
reseig, 765
scale, 765
schlegel, 762
thrbig, 765
threig, 765
$freeze, 321, 345, 346, 348, 365, 368, 374, 423, 446, 463, 729, 732, 753
$gap_threshold, 821
$gdiis, 255, 668
$gdiishistory, 760
$global, 172, 183, 766, 770
$globgrad, 171, 172, 183, 768
$grad, 171, 177, 179, 182, 183, 561, 602, 737, 747, 768, 772
$gradlatt, 694
$gradlatt file=, 694
$grid, 157, 784
$gw, 715
$gw gam, 718
$gw nl, 717
$gw output, 719
$gw rpa, 720
$h0hessian, 167
$hessian, 137, 172, 184, 187, 705, 706, 766
$hessian (projected), 137, 770
$hotfcht, 708
$incore, 72, 599, 639
$intdef, 85, 88, 176–178, 468, 601, 758, 761, 766, 768
$integral_ex, 820
$interconversion, 169, 761
maxiter, 761
on, 177, 760, 761
qconv, 761
$ironly, 707
$isopts, 707
$isosub, 706, 707
$jbas, 218, 282, 283, 446, 450, 601, 660, 690
$jkbas, 218, 346, 374, 446, 660, 751
$ke_control, 809, 815
$kpoints, 277, 290, 292, 294, 300, 692, 693
kptlines, 693
nkpoints, 692
recipr, 693
$kramers, 255, 323, 329, 446, 668
$laplace, 347, 365, 373, 374, 410, 412, 413, 418, 733, 734, 753, 754
conv, 734, 754
$last MP2 energy change, 767
$last SCF energy change, 767
$last excitation energy change, 334
$last step
relax, 600
$lattice, 283, 285, 287, 289, 291, 293, 295, 691
$lattice angs, 283, 691
$lcg, 346, 374, 423, 425, 740, 751
$les, 166, 467, 707
all, 708
$lesiterlimit, 708
$lhf, 586, 587, 665
$localize, 556, 792, 796
mo, 794
sweeps, 794
thrcont, 794
$lock off, 600
$loewdin, 780
$log, 805
$log_history, 809, 815
$m-matrix, 185, 767
$mao, 781
$mao selection, 791
$marij, 218, 661
extmax, 661
lmaxmom, 661
nbinmax, 661
precision, 661
thrmom, 661
wsindex, 661
$maxcor, 67
$maxcor, 72, 134, 345, 346, 368, 374, 423, 436, 445, 466, 598, 599, 705, 726, 727, 730, 733, 753
$maximum norm of
basis set gradient, 771
cartesian gradient, 771
internal gradient, 771
$md_action, 815–818
$md_status, 806, 813
$mo output format, 640, 648
$mo-diagram, 639
$mointunit, 345, 349, 485, 731, 821
$mom, 639
$moments, 554, 777, 786
$moprint, 639
$mp2energy, 345, 728
$mp2pair, 731
$mulliken, 779
$mvd, 555, 786
$nac, 820
$nac_matrix, 820
$nacme, 727
$natoms, 805
$natural orbital
occupation, 602
$natural orbital occupation file=natural, 796
$natural orbitals, 602, 640
occupation, 640
$natural orbitals file=natural, 796
$newcoord, 466
$nmr, 484
dft, 484
mp2, 484
rhf, 484
shielding constants, 484
$nomw, 167, 706
$noproj, 706
$nosalc, 479, 706
$nprhessian, 706
$nprvibrational normal modes, 706
$nprvibrational spectrum, 706
$nsteps, 805
$oep, 581
$oldgrad, 771
$open shells, 107, 109, 596, 654
$operating system, 600
$optcell, 300, 694
$optimize, 169, 170, 468, 758, 760, 761
basis, 170, 759
logarithm, 759
scale, 759
cartesian, 170, 759
global, 170, 759
internal, 170, 176, 758, 766
redundant, 170, 759
$paboon, 781
$parallel_parameters, 828, 829
$parallel_platform, 68, 824
$pardft, 827
$path, 600
$periodic, 283, 296, 299, 690, 691
$periodic 1, 294
$periodic 2, 292
$periodic 3, 290
$pnoccsd, 347, 368, 754, 755
mp2, 755
$point_charges, 321, 488, 550, 551, 670
$points, 150, 151, 157, 778
$pointval, 332, 404, 563, 564, 566, 567, 795
dens, 797
fld, 566, 797
fmt, 797
cub, 798
map, 798
plt, 798
txt, 798
vec, 798
xyz, 798
geo, 571, 804
line, 804
plane, 804
point, 804
integrate, 795
lmo, 568, 797
mo, 567, 797
nao, 569
nmo, 797
nto, 569
pot, 566, 797
xc, 566, 797
$pointvalper, 301–304, 699, 700
dens, 700
eps, 700
fmt, 700
full, 700
ngrdpbx, 700
nimg, 700
npts, 700
orbs, 700
$pop, 555, 787, 788
atoms, 788
dos, 788
lall, 788
mo, 788
netto, 788
overlap, 788
thrpl, 788
$pop nbo, 789
$pop paboon, 791
$pople, 595
$prediag, 641, 645
$printlevel, 732, 737, 753
$properties, 147, 777
$ramanonly, 707
$rbss, 256, 668
$rdkh, 256, 668
$redund_inp, 602
$redundant, 177, 468, 759, 768
$response, 746
conv, 746
fop, 746
gradient, 746
nosemicano, 746
nozpreopt, 746
semicano, 746
sop, 746
thrsemi, 746
zconv, 746
zpreopt, 746
$response, 365, 374, 393, 401, 414, 745, 748
$restart, 646
$restartd, 641, 645, 646
$ricc2, 347, 350, 360, 365, 374, 375, 380, 382, 385, 393, 400, 417, 418, 423, 436, 437, 734, 735, 746, 748, 751
adc(2), 735
cc2, 735
ccs, 735
ccsd, 752
ccsd(t), 752
cis, 735
cis(d), 735
cisdinf, 735
conv, 735
d1diag, 735
fmtprop, 735
geoopt, 393, 735
gsonly, 735
hard_restart, 735
intcorr, 438, 735
iprint, 735
lindep, 735
maxiter, 735
maxred, 735
mp2, 735
mp3, 752
mp4, 752
mxdiis, 735
nohard_restart, 735
norestart, 735
oconv, 735
restart, 735
scs, 735
sos, 735
$ricore, 67
$ricore, 126, 217, 218, 321, 331, 467, 599, 659, 660
$ricore_slave, 599
$ridft, 321, 331, 659, 660
$rij, 659, 668
$rik, 217, 446, 659, 660, 668
$riper, 278, 282, 290, 292, 296, 298, 694, 695
desnue, 696
epsbext, 696
lcfmmpcg, 696
lchgprj, 695
lenonly, 695
lmaxmom, 696
lmxmompcg, 696
locmomadd, 696
locmult, 696
lpcg, 696
nctrgt, 696
northol, 695
pcgtol, 696
pcgtyp, 696
pqmatdiag, 695
pqsingtol, 696
sigma, 696
thrints, 695
wsicl, 696
$ripop, 660
$rir12, 346, 351, 354, 361, 374, 423, 424, 430, 738, 739, 751, 752, 758
ansatz, 739
cabs, 739
cabsingles, 739
ccsdapprox, 752
comaprox, 739
corrfac, 739
examp, 739
f12metric, 739
no_f12metric, 739
pairenergy, 739
r12model, 739
r12orb, 739
$rirpa, 445, 450, 726
$rlocal, 256, 669
$rlocpara, 669
$rohf, 655
$roothaan, 597, 655
$rpaconv, 320, 713, 714
$rpacor, 331, 599, 713
$rsym, 256
$rundimensions, 641
$rx2c, 256, 668
$scfconv, 55, 130, 323, 643, 651, 709, 732, 753
settings for
AOFORCE, 466
NUMFORCE, 466
$scfconv 7, 300, 452
$scfdamp, 278
$scfdenapproxl, 639, 644
$scfdenapproxl 0, 262, 263
$scfdiis, 641, 645
$scfdump, 639, 641, 645
$scfinstab, 217, 321, 463, 714
ciss, 710
cist, 710
dynpol, 711
non-real, 711
polly, 711
rpas, 710
rpat, 710
singlet, 711
soghf, 710
spinflip, 710
tdasoghf, 710
triplet, 711
ucis, 710
urpa, 710
$scfintunit, 63, 72, 321, 641, 646, 647, 652, 732, 822
file, 647
size, 647
unit, 647
$scfiterinfo, 645
$scfiterlimit, 647
$scfiterlimit 1, 451
$scfmo, 108, 109, 595, 602, 640, 641, 645, 647, 648, 657, 822
expanded, 648
file, 647
format, 648
none, 108, 647
scfconv, 648
scfdump, 648
$scfmo none, 108
$scforbitalshift, 278
$scforbitalorder, 649
$scforbitalshift, 649
automatic, 651
closedshell, 651
individual, 651
noautomatic, 651
$scftol, 437, 651, 732, 753, 822
$scratch
$scratch
files, 822, 826
$scratch files, 651, 767, 825
$seed, 807
$senex, 662
$sh_coeffs, 820
$sijuai_out, 479, 708
$soes, 321, 330, 332, 333, 463, 712, 714, 727
$soghf, 253–255, 323, 329, 446, 561, 668, 669
$spectrum, 331, 713, 733
$spinor, 255
$start vector
generation, 328, 714
$statistics, 646, 652
dscf, 218, 600, 652
dscf parallel, 652, 828
grad parallel, 829
mpgrad, 349, 600, 652, 731
mpshift, 485
off, 600, 652
$statpt, 165, 167, 775
bfgs, 167
hssfreq, 775
hssidiag, 775
itrvec, 165, 775
keeptmode, 775
powell, 167
radmax, 775
radmin, 775
threchange, 165
thrmax-displ, 165
thrmaxgrad, 165
thrrmsdispl, 165
thrrmsgrad, 165
tradius, 164, 775
update, 775
$subenergy, 262
$subsystems, 264
$sum
rules, 714
$surface_hopping, 819
$suspend off, 600
$symmetry, 321, 594
$thime, 216, 218, 321, 652, 653, 732, 822
$thize, 216, 218, 321, 485, 639, 652, 653, 732, 822
$title, 593, 807
$tmpdir, 369, 416, 733, 753
$tplot, 351
$traloop, 345, 349, 485, 730, 821, 825
$trand, 823
$trast, 823
$turbomole, 805
$uff, 189, 605
maxcycle, 189
$uffgradient, 605, 609
$uffhessian, 605, 609
$ufftopology, 605, 608, 609
$uhf, 597, 598, 657
$uhfmo_alpha, 328, 602, 647, 657
$uhfmo_beta, 328, 602, 647, 657
$userdefined bonds, 601
$vcd, 472, 707, 824
$vdw_fit, 784
$velocity gauge, 714
$wfn, 794
&, 77
ṗlt, 795
NUMFORCE
-frznuclei, 472
-frznuclei
NUMFORCE, 472
1d-4, 452
actual, 35
actual step
dscf, 600
ADC(2)
RI-, 732
adg, 35
analysis of normal modes
internal coordinate, 468
Aoforce
keywords, 704
aoforce, 18, 19, 32, 34, 35, 53, 58, 61, 66, 70–72, 134, 137, 146, 167, 171, 184, 231, 313, 466–468, 470, 472, 473, 478, 479, 489, 598, 705, 768, 770, 824
aoforce2g98, 35
B-matrix, 89, 90
babel, 51
Bend, 36
bend, 35
Boys localization, 794
Broken symmetry, 115
bsse_out, 207
bsseenergy, 204
Buckingham, 554
cbasopt, 35
cc1sd..., 402
cc1td-, 401
cc1td-cc2-gs-1a1-001, 402
cc1td-cc2-xs-3a2-001, 402
CC2, 31
RI-, 732
cc2cosmo, 35
CCL0–m-ss-xxx, 393
CCLE0-s–m-xxx, 386
CCME0-s–m-xxx, 406
CCNE0-s–m-xxx, 408
CCNL0-s–m-xxx, 395
CCRE0-s–m-xxx, 386
CCS
RI-, 732
CCSD, 732
CCSD(2)F12, 429
CCSD(2*)F12, 429
CCSD(F12), 429
CCSD(F12*), 429
CCSD(T), 732
CCSD-F12a, 429
CCSD-F12b, 429
CCSD-F12c, 429
CCSD[F12], 429
CCSD[T], 732
ccsdf12, 19, 31, 55, 56, 61, 70, 99, 133, 368, 422, 425, 432, 489, 598, 751
cgnce, 35
charge vector, 581
CIS, 31
RI-, 732
CIS(D), 31
RI-, 732
condition, 582
conjugate gradients, 169
control, 30, 34, 51, 53, 54, 77, 79, 102, 106, 121, 165, 351, 401, 416, 451, 548, 551, 553, 559
converged, 163
coord, 51
coordinates
frozen, 472
copo, 264, 265
core memory, 583
cos, 418, 738, 758
COSMO
keywords, 680
cosmo, 35, 373, 488
cosmoprep, 35, 684
counterpoise calculation, 102
CP-corrections, 204
CPHF, 483
css, 418, 738, 758
debug, 583
Define, 451
define, 30, 31, 41, 51–55, 58, 77–80, 82, 84–88, 90, 95, 102, 104, 105, 107, 108, 113, 114, 116, 121, 126, 138, 142, 147, 151, 153, 156, 158, 165, 166, 177, 178, 183, 204, 207, 217, 218, 255, 282, 283, 322, 331, 346, 350, 354, 357, 374, 404, 423, 438, 458, 462, 464, 468, 553, 569, 581, 585, 593, 597, 600, 601, 647, 656, 660, 664, 709, 760, 833
degrees of freedom, 89
dens, 402, 563
desnue, 278
desnue 0, 278
desnue 1, 278
DIIS, 169, 760
dist, 36
dos_a+b, 788
dos_a-b, 788
dos_alpha, 788
dos_beta, 788
DRC, 36
DSCF
keywords, 623
Dscf, 659
dscf, 18, 30–32, 45, 53–56, 58, 60, 62, 63, 66, 67, 70, 72, 106, 108, 124, 162, 172, 194, 206, 216–218, 220, 222, 323, 347, 348, 374, 375, 400, 416, 425, 458, 459, 462, 464, 483, 489, 497, 498, 500, 531, 544, 553, 555, 563, 575, 585, 600, 602, 641, 651, 652, 663, 664, 668, 672, 680, 687, 690, 703, 783, 786, 822, 825–827
dummy center, 84
edens, 402
EGRAD
keywords, 727
egrad, 18, 32–34, 55, 58, 61, 70, 72, 163, 171, 312, 313, 320–322, 332, 334, 335, 401, 470, 553, 555, 563, 598, 727, 768, 783, 786
eigenvalue difference, 583
Eiger, 567, 793
eiger, 36
energy, 187
environment
variable
OMP_NUM_THREADS, 70
PARA_ARCH, 70
PARNODES, 70
escf
keywords, 709
escf, 18, 19, 32, 55, 56, 58, 61, 70, 72, 130, 226, 312, 320–322, 324, 325, 328, 330–332, 334, 335, 458, 459, 462–465, 489, 497, 531, 598, 636, 673, 680, 687, 709, 713, 727
evalgrad, 36
evib
keywords, 709
evib, 34, 70, 478, 479, 598, 708
export, 563
extended Hückel calculation, 106
FDE, 36
finit, 36
fld, 566
format, 565
Freeh, 58, 466
freeh, 34
FROG
keywords, 804
frog, 32, 58, 163, 194, 804, 805, 812, 813, 816
frozen coordinates, 472
Fukui, 36
gallier, 37
geometries
excited states, 393
ground state, 389
geometry
manipulation of, 95
Grad
keywords, 702
grad, 19, 30–32, 54, 58, 60, 62, 66, 67, 70, 72, 124, 137, 162, 171, 177, 181, 194, 206, 216–218, 220, 222, 226, 334, 393, 416, 489, 500, 531, 636, 672, 680, 687, 703, 727, 768, 772, 826–828
grad_out, 207
gradient, 401
gradients
excited states, 393
ground state, 389
grid, 563, 570
hcore, 37
ibos, 556
Infrared Spectra, 466
intcorr, 438
intense, 34, 470
internal coordinates
linear combination of, 94
manual definition of, 92
types of, 93
intersections
conical, 383
jmol, 38
job.<cycle>, 164
job.last, 164
job.start, 163
jobbsse, 37, 86, 204–207
JOBEX, 218
jobex, 32, 33, 37, 45, 53, 80, 126, 133, 161, 163, 166, 167, 188, 204, 205, 209, 299, 300, 312, 334, 374, 375, 442, 450, 737, 771
-c, 161, 206
-dscf, 161
-energy, 161, 206
-ex, 161
-gcart, 161, 206
-grad, 161
-gradient, 206
-keep, 161
-l, 161, 206
-level, 161, 206
-ls, 161, 206
-md, 161
-mdfile, 161
-mdmaster, 161
-mem, 206
-opt, 206
-relax, 161, 206
-ri, 161, 206
-rijk, 161
-setup, 206
-statpt, 161
-trans, 161
-trimer, 206
kdg, 37
kinetic energy, 815
lalp, 793
lbet, 793
Leapfrog Verlet algorithm, 194, 805
lenonly on, 298
Lhfprep, 586, 664
lhfprep, 37, 585, 664
lhfprep -asy, 587
lhfprep -kli, 587
lhfprep -num, 587
lmo, 793
lmos, 556
log2?, 805
log2egy, 37
log2int, 37
log2rc, 37
log2rog, 37
log2x, 38
LT-SOS-RI-MP2, 72, 362
mdens, 402
mdlog, 194
mdmaster, 804
mdmaster, 194
Mdprep, 194, 804–806
mdprep, 804
mdprep, 38
MECPopt, 38
MECPprep, 38
memory, 67
menu
atomic attributes, 97, 101
general, 120, 122
geometry main, 80
geometry menu, 83
internal coordinate, 88, 90
occupation number assignment, 109, 111
start vectors, 104, 105
mo 10-12,15, 567
molden, 563
molecular dynamics, 194, 804
molecular orbitals
binary format, 106
MOLOCH
keywords, 776
moloch, 147, 148, 152, 154, 156, 157, 776
mos, 558
MP2
RI-, 732
Mp2prep, 53, 348
mp2prep, 38, 349
MP3, 732
MP4, 732
mpgrad
keywords, 727
mpgrad, 18, 31, 32, 55, 58, 61, 62, 133, 162, 171, 172, 181, 206, 339, 341, 343, 345, 348–350, 400, 553, 555, 563, 598, 600, 623, 652, 680, 686, 730, 768, 786, 825
MPSHIFT
keywords, 821
mpshift, 19, 33, 34, 53, 56, 58, 472, 483–486, 598, 707, 824
mulliken, 555
multi-core, 70
NAO, 569
nao, 569
natural
orbitals
atomic, 569
transition, 569
nbo, 555
no weight derivatives, 479, 708
nohxx, 446, 451
not.converged, 163, 207
NTO, 569
nto, 569
nto, 558
ntos, 558
NumForce, 34, 58, 61, 375, 398–400, 442, 450, 472, 687
Numforce, 32, 33, 38, 313, 334, 335, 375, 466, 467, 489, 687, 704
NumForce -d 0.02 -central -ri -level rirpa, 450
odft, 70, 575, 585, 586, 589
OMP_NUM_THREADS, 70
OpenMP, 70
opro, 265
orient, 799
outp, 38
paboon, 555
panama, 38, 332
PARA_ARCH, 70
parallelization
multi-core, 70
OpenMP, 70
SMP, 70
threads, 70
parms.in, 609
PARNODES, 70
past, 39
PEECM
keywords, 672
Plane-averaged, 803
plot coefficient, 583
plotting data
keywords, 786
PNO-MP2
keywords, 753
pnoccsd
keywords, 753
pnoccsd, 18, 19, 31, 55, 61, 66, 70, 99, 133, 340, 343, 345–347, 350, 366–369, 432, 489, 598, 741, 753
population analysis, 788
pot, 566
proper, 34, 553–556, 558, 563, 565, 566, 569
properties
excited states, 393
ground state, 389
q, 77
quasi–Newton, 169
Raman, 34, 58, 470
raman, 39
Raman spectra, 469
Rdgrad
keywords, 703
Rdgrad, 659
rdgrad, 19, 30, 32, 54, 58, 60, 62, 67, 70, 72, 73, 126, 162, 171, 177, 206, 216–218, 222, 226, 259, 334, 393, 489, 500, 531, 636, 673, 680, 687, 703
reference potential, 584
RELAX
keywords, 758
relax, 19, 31, 32, 35, 36, 58, 81, 90, 138, 139, 141, 161–163, 168, 169, 171, 172, 177, 178, 183, 184, 188, 205–207, 209, 758, 760, 764–767, 771, 772
restart.cc, 736
RI-ADC(2), 31, 732
RI-CC2, 31, 732
keywords, 732
RI-CCS, 732
RI-CIS, 31, 732
RI-CIS(D), 31, 732
RI-MP2, 732
RI-MP2-F12, 72
ricc2
keywords, 732
ricc2, 17–19, 31, 32, 35, 55, 56, 58, 61, 62, 64, 66, 67, 70, 72, 99, 133, 339, 341, 345–348, 350, 351, 354, 362, 368, 372–378, 380–383, 385, 387, 388, 393, 400–402, 405–407, 416, 417, 432, 489, 544, 553, 558, 559, 563, 565, 598, 680, 732–734, 741, 748, 751, 768
ricctools, 553
RIDFT
keywords, 623
Ridft, 659
ridft, 18, 19, 30, 32, 54, 56, 58, 60, 62, 67, 70–73, 108, 126, 129, 162, 206, 216–218, 222, 226, 255, 259, 323, 346, 347, 374, 375, 400, 425, 446, 451, 458, 459, 462, 464, 483, 489, 497, 498, 500, 531, 544, 553, 555, 563, 565, 568, 569, 575, 601, 602, 636, 659, 660, 662, 667, 668, 672, 680, 687, 690, 703, 783, 786, 787
rimp2, 162, 171, 206, 372, 553, 555, 563, 680, 686, 687, 735, 768, 783, 786
RIPER
keywords, 690
riper, 18, 31, 60, 70, 72, 269, 270, 272, 276–278, 280, 282–284, 290, 297, 299–301, 308, 690, 691, 694
rirpa, 33, 70, 442, 444–446, 451, 452, 598
Roothaan parameters, 114
rotate, 800
rpagrad, 450, 452
rpaprof, 452
scanprep, 39
screwer, 39, 168
scs, 360, 418, 738, 758
SCS-ADC(2), 31
SCS-CC2, 31
SCS-MP2, 417
sdg, 39
sigma, 278
sigma 0.01, 278
Simulated Annealing, 817
SMP, 70
sos, 418
SOS-ADC(2), 31
SOS-CC2, 31
SOS-MP2, 417
SOS-RI-MP2, 72
fourth-order scaling, 362
spectra
Raman, 469
VCD, 470
spin
flipping spins on atoms, 108
Stati, 218
stati, 39
STATPT
keywords, 772
statpt, 32, 36, 58, 129, 161, 164–167, 205, 207, 209
steepest descent, 169
STOP, 163
stop, 163
structure library, 85
structure optimization, 161
substitution, 85
Sysname, 43, 44, 872, 875
sysname, 39, 44
t2aomix, 39
t2x, 39, 561, 562
Tblist, 876
tblist, 41
Tbtim, 876
tbtim, 41
temperature, 815
time, 194, 804
timestep, 805
tm2molden, 40, 563
Tors, 36
tors, 41
transformation
Laplace, 362
TTEST, 872, 874, 876
TURBOMOLE, 14, 16, 17, 20, 21, 26, 34–37, 39, 41–45, 51, 53–55, 58, 60–64, 66, 67, 70, 73, 77, 79, 80, 84, 100, 103, 105, 106, 121, 123, 161, 166, 168, 178, 204, 227, 228, 231, 235, 236, 339, 350, 378, 451, 458, 466, 470, 472, 478, 488, 494, 531, 536, 541, 553, 561, 563, 593, 598, 641, 647, 648, 659, 672, 683–685, 782, 806, 825, 833
TURBOMOLE
installation, 42
modules, 30
quotation of, 16
tools, 34
Turbotest, 45
twoint, 63
UFF
keywords, 605
uff, 30, 81, 166, 167, 188–190, 605, 609
uffgradient, 189
uffhessian0-0, 189
ufftopology, 190, 609, 610, 614
nxtn12, 609
uhfuse, 41
VCD, 472
vcd, 41
VCD spectra, 470
vector
function, 380
velocity, 815
vibration, 39, 466
Vibrational Frequencies, 466
wave function analysis
keywords, 786
weight derivatives, 226
woelfling, 34, 41, 210–213
woelfling-job, 34, 41
x2t, 41, 51, 80
xxx.map, 401