Indium Basis-Sets:


In_DURAND-21d1G_causa_1991

249 3
DURAND
0 1 2 3.0 0.0
  0.611613  -0.470636  -0.069553
  0.203043   0.781470   0.381890
0 1 1 0.0 0.0
  0.10       1.0        1.0
0 3 1 0.0 0.0
  0.30       1.0

M. Causa', R. Dovesi and C. Roetti, 
``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'',
Phys. Rev. B 43, 11937-11943 (1991).


In_m-pVDZ-PP_Heyd_2005

249 9
INPUT
21. 0 2 4 4 2 0
 15.392822 281.122350 0
 8.055864 61.901470 0
 13.928672 67.462154 0
 13.347234 134.949250 0
 7.614132 14.746140 0
 7.318365 29.639262 0
 14.034715 35.493254 0
 14.511616 53.178773 0
 5.550550 9.177281 0
 5.059415 12.392410 0
 12.539056 -13.728078 0
 12.552561 -18.206866 0
0 0 6 2. 1.
       265.131000         0.770000000E-03
       25.5694000        -0.527910000E-01
       16.0041000         0.259343000
       6.81885000        -0.739289000
       1.66676000         0.885773000
      0.769232000         0.442592000
0 0 6 2. 1.
       265.131000        -0.230000000E-03
       25.5694000         0.140880000E-01
       16.0041000        -0.786150000E-01
       6.81885000         0.252864000
       1.66676000        -0.415545000
      0.769232000        -0.296647000
0 0 1 1. 1.
      0.250000000          1.00000000
0 0 1 0. 1.
      0.120000000          1.00000000
0 2 5 6. 1.
       14.4691000         0.901770000E-01
       9.28083000        -0.267642000
       2.08201000         0.664483000
      0.844314000         0.461690000
      0.186900000         0.270590000E-01
0 2 5 1. 1.
       14.4691000        -0.190230000E-01
       9.28083000         0.591570000E-01
       2.08201000        -0.180749000
      0.844314000        -0.114582000
      0.186900000         0.440739000
0 2 1 0. 1.
      0.120000000          1.00000000
0 3 5 10. 1.
       30.7879000         0.576600000E-02
       19.2555000        -0.107080000E-01
       3.19662000         0.293860000
       1.33210000         0.510869000
      0.504619000         0.341519000
0 3 1 0. 1.
      0.149800000          1.00000000

For calculations with HF and hybrid functionals,
it is strongly suggested to use:

TOLINTEG
7 7 7 9 30


Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L.
Energy Band Gaps and Lattice Parameters Evaluated with the
Heyd-Scuseria-Ernzerhof Screened Hybrid Functional.
J. Chem. Phys. 2005, 123, 174101

Recently used:

P. Pernot, B. Civalleri, D. Presti, A. Savin
Prediction uncertainty of density functional approximations for
properties of crystals with cubic symmetry
J. Phys. Chem. A 119 (2015) 5288-5304

In_9763111-631_Rothballer_2013

49 10
0 0 9 2.0 1.0229
   3806666.0     0.0000487
    565677.0     0.000386
    122672.0     0.00225
     31208.0     0.0112
      8973.58    0.0464
      2855.32    0.1551
      1009.92    0.3512
       400.013   0.427
       167.569   0.1887
0 1 7 8.0 1.0262
     11017.4    -0.00033  0.00104
      2546.93   -0.00642  0.00957
       778.611  -0.0539   0.0566
       275.526  -0.1475   0.2171
       110.525   0.1374   0.4533
        50.5711  0.6125   0.4345
        24.3037  0.4209   0.1836
0 1 6 8.0 1.0314
       239.102   0.00648 -0.0146
        92.7375 -0.0325  -0.0705
        39.0152 -0.3244   0.0317
        17.4499  0.0117   0.8767
         8.1698  0.9158   1.2929
         3.9132  0.4324   0.441
0 3 6 10.0 1.0
       342.52    0.0128
       102.01    0.0894
        38.0838  0.2915
        15.6905  0.4663
        6.77     0.3293
        2.7107   0.0554
0 1 3 8.0 1.0
        6.5969  -4.5838  -0.0762
        3.1744   1.9149   0.5664
        1.4127   9.9244   0.8942
0 1 1 3.0 1.0
        0.6351   1.0      1.0
0 3 3 10.0 1.0
        5.0783   0.1939
        1.9711   0.5072
        0.7589   0.4477
0 3 1 0.0 1.0
        0.315   1.0
0 1 1 0.0 1.0
        0.285   1.0      1.0
0 1 1 0.0 1.0
        0.14   1.0      1.0

Recently used in:
J. Rothballer, F. Bachhuber, S. M. Rommel, T. Söhnel, R. Weihrich. 
Origin and effect of In-Sn ordering in InSnCo3S2: a neutron diffraction and DFT study. 
RSC Adv. 2014, 4, 42183-42189.

F. Pielnhofer, F. Bachhuber, J. Rothballer, F. M. Schappacher, R. Pöttgen, R. Weihrich
Half Antiperovskites VI: On the Substitution Effects in Shandites InxSn2–xCo3S2
Z. Anorg. Allg. Chem. 2014, 640, 286-294.

J. Rothballer, F. Bachhuber, F. Pielnhofer, S. M. Schappacher, R. Pöttgen, R. Weihrich: 
Metal to semiconductor transition and In–Sn Ordering of InSnCo3S2 - X-ray, 119Sn-Mößbauer-spectroscopic, and DFT studies
Europ. J. Inorg. Chem. 2013, 2, 248–255.  


In_POB_DZVP_2018

249 9
INPUT
21. 0 2 4 4 2 0
  15.392822 281.122350 0
   8.055864  61.901470 0
  13.928672  67.462154 0
  13.347234 134.949250 0
   7.614132  14.746140 0
   7.318365  29.639262 0
  14.034715  35.493254 0
  14.511616  53.178773 0
   5.550550   9.177281 0
   5.059415  12.392410 0
  12.539056 -13.728078 0
  12.552561 -18.206866 0
0 0 6 2 1.0
  283.522974450      0.000701321414
  23.3242821010     -0.090887432418
  16.8680268440      0.280968251770
  6.78664981370     -0.706978324520
  1.67825960160      0.986716449130
  0.78396870439      0.625685763020
0 0 2 2 1.0
  1.82766547750     -0.341516402490
  0.83753492534     -0.596967243340
0 0 1 0 1.0
  0.30746650000      1.000000000000
0 2 4 6 1.0
  14.6991918260      0.092248042349
  8.87090380510     -0.324370293000
  1.13429058890      0.611622170180
  0.52667652433      0.176096403860
0 2 1 1 1.0
  1.92844340000      1.000000000000
0 2 1 0 1.0
  0.76607280000      1.000000000000
0 3 5 10 1.0
  31.3786559260      0.005400700472
  18.2900463260     -0.011208558948
  3.25518945900      0.303845191610
  1.38748425840      0.540781099790
  0.54248962672      0.382326800380
0 3 1 0 1.0
  0.95086790000      1.000000000000
0 3 1 0 1.0
  0.19069890000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195


In_POB_TZVP_2018

249 12
INPUT
21. 0 2 4 4 2 0
  15.392822 281.122350 0
   8.055864  61.901470 0
  13.928672  67.462154 0
  13.347234 134.949250 0
   7.614132  14.746140 0
   7.318365  29.639262 0
  14.034715  35.493254 0
  14.511616  53.178773 0
   5.550550   9.177281 0
   5.059415  12.392410 0
  12.539056 -13.728078 0
  12.552561 -18.206866 0
0 0 4 2 1
  847.79276774      0.00012432052471
  72.041054824      0.00236003676070
  41.061316522     -0.00855882994530
  12.407609713      0.62952032489000
0 0 2 2 1
  11.640316941      1.55434292000000
  6.3695642727      0.67492488361000
0 0 1 0 1
  1.4405207000      1.00000000000000
0 0 1 0 1
  0.3197787000      1.00000000000000
0 2 3 6 1
  268.28136685      0.00011542193636
  14.781553782      0.07777983029200
  8.8041476194     -0.28332389472000
0 2 3 1 1
  2.3717277227      0.47896111744000
  1.1927065422      0.48293819961000
  0.5835281204      0.16843883728000
0 2 1 0 1
  0.2841177000      1.00000000000000
0 2 1 0 1
  0.1500026000      1.00000000000000
0 3 6 10 1
  94.282575063      0.00043652729696
  19.716431102      0.63918753088000
  19.600106824     -0.64663115577000
  3.5643186737      0.21187579614000
  1.7017801400      0.42129321741000
  0.7645661553      0.38418127707000
0 3 1 0 1
  0.5329607600      1.00000000000000
0 3 1 0 1
  0.3870051000      1.00000000000000
0 3 1 0 1
  0.1657772000      1.00000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195