Gallium Basis-Sets:


Ga_DURAND-21d1G_causa_1991

231 3
DURAND
0 1 2 3.0 0.0
 .012705 0.301302 0.066299
 0.225987 0.638168 0.443827
0 1 1 0.0 0.0
 0.12 1.0 1.0
0 3 1 0.0 0.0
 0.33 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).


Ga_86-4111d41G_pandey_1994

31 8
0 0 8 2.0 1.0
 444668. 0.00023 
 64576.8 0.0019 
 13935.2 0.0108 
 3651.66 0.049 
 1099.41 0.1672 
 381.106 0.3643 
 149.482 0.4028 
 62.817 0.1477 
0 1 6 8.0 1.0
 1155.65 -0.006 0.0088 
 278.06 -0.07 0.063 
 93.1902 -0.14 0.2196 
 37.0948 0.2685 0.4083 
 15.4816 0.6184 0.4154 
 5.1517 0.3248 0.3536 
0 1 4 8.0 1.0
 70.6212 0.0067 -0.0085 
 27.1784 -0.0863 -0.035 
 11.4394 -0.3455 0.0849 
 4.6239 0.4086 0.5583 
0 1 1 3.0 1.0
 1.8289 1.0 1.0
0 1 1 0.0 1.0
 0.66317 1.0 1.0 
0 1 1 0.0 1.0
 0.17514 1.0 1.0 
0 3 4 10.0 1.0
 67.4273 0.0259 
 18.8367 0.1495 
 6.3055 0.3805 
 2.1298 0.4768 
0 3 1 0. 1.0
 0.66949 1.0

Pandey R, Jaffe JE, Harrison NM,
"Ab-initio study of high-pressure phase-transition in GaN",
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 55, 1357-1361 (1994)

Pandey R, Causa M, Harrison NM, Seel M,
"The high-pressure phase transitions of silicon and gallium nitride: A
comparative study of Hartree-Fock and density functional calculations",
JOURNAL OF PHYSICS-CONDENSED MATTER 8,3993-4000 (1996)

Ga_pob_TZVP_2012

31 15
0 0 8 2.0 1.0
 435548.66254 0.00023646329650
 65289.589031 0.00183352717760
 14858.784256 0.00953718630810
 4205.9734729 0.03880341246800
 1369.6416431 0.12661604848000
 492.30348905 0.30175310292000
 191.41923233 0.43543934218000
 75.840558665 0.23282363780000
0 0 4 2.0 1.0
 474.30810613 -0.02674370795800
 147.10297560 -0.12654657542000
 23.982599435 0.58840346839000
 10.298230094 0.56324271589000
0 0 2 2.0 1.0
 16.050381430 -0.24516439508000
 2.6988468784 0.74578049593000
0 0 1 0.0 1.0
 1.1590064400 1.00000000000000
0 0 1 2.0 1.0
 0.5763081300 1.00000000000000
0 0 1 0.0 1.0
 0.2433825700 1.00000000000000
0 2 6 6.0 1.0
 2432.0171070 0.00224340659280
 576.12049582 0.01834226533600
 185.11584354 0.08727969716700
 69.246572556 0.25684868351000
 27.818107777 0.42398378107000
 11.420229938 0.25701340043000
0 2 3 6.0 1.0
 42.819661530 -0.01932651911900
 6.3885901000 0.31571386917000
 2.6698993326 0.57617792822000
0 2 1 1.0 1.0
 1.0663932200 1.00000000000000
0 2 1 0.0 1.0
 0.3641398200 1.00000000000000
0 2 1 0.0 1.0
 0.1148217200 1.00000000000000
0 3 5 10 1.0
 103.92331829 0.01146461365200
 30.371094389 0.07362574738300
 10.872078097 0.23505107382000
 4.1549137954 0.40318563513000
 1.5345659145 0.40824748152000
0 3 1 0.0 1.0
 1.7915711500 1.00000000000000
0 3 1 0.0 1.0
 0.7852028800 1.00000000000000
0 3 1 0.0 1.0
 0.2830723400 1.00000000000000

M. F. Peintinger, D. Vilela Oliveira, and T. Bredow
"Consistent Gaussian Basis Sets of Triple-Zeta Valence with 
Polarization Quality for Solid-State Calculations",
Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153

Ga_m-pVDZ-PP_Heyd_2005

231 9
INPUT
21. 0 2 4 6 2 0
 25.880361 370.273040 0
 7.901295 9.190615 0
 45.149190 99.144001 0
 44.979981 198.295512 0
 17.224251 28.445653 0
 16.747329 56.949705 0
 51.968812 -18.168797 0
 51.629117 -27.380273 0
 15.241738 -1.587022 0
 15.320193 -2.516292 0
 4.918589 0.083166 0
 4.755103 0.202198 0
 10.762263 -0.616990 0
 19.852939 -3.138584 0
0 0 6 2. 1.
       2848.20000         0.362000000E-03
       420.664000         0.211700000E-02
       29.8118000         0.118964000
       14.2207000        -0.461723000
       2.67643000         0.751559000
       1.13353000         0.447202000
0 0 6 2. 1.
       2848.20000        -0.970000000E-04
       420.664000        -0.614000000E-03
       29.8118000        -0.310690000E-01
       14.2207000         0.126784000
       2.67643000        -0.264288000
       1.13353000        -0.275471000
0 0 1 0. 1.
      0.207220000          1.00000000
0 0 1 0. 1.
      0.120000000         1.00000000
0 2 6 6. 1.
       109.624000         0.210100000E-02
       21.0855000        -0.801960000E-01
       4.92260000         0.396415000
       2.15591000         0.519076000
      0.901913000         0.207520000
      0.202004000         0.782500000E-02
0 2 6 1. 1.
       109.624000        -0.288000000E-03
       21.0855000         0.135550000E-01
       4.92260000        -0.736290000E-01
       2.15591000        -0.120860000
      0.901913000        -0.196000000E-02
      0.202004000         0.493206000
0 2 1 0. 1.
      0.120000000         1.00000000
0 3 6 10. 1.
       85.7978000         0.146680000E-01
       27.6822000         0.856210000E-01
       10.1760000         0.248336000
       3.92208000         0.401414000
       1.45858000         0.398604000
      0.488760000         0.186898000
0 3 1 0. 1.
      0.177200000          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

Ga_pob_DZVP_rev2

31 12
0 0 6 2 1
  87842.126296      0.0014271588798
  13189.496402      0.0109388940970
  3000.9482141      0.0543082001270
  847.38425966      0.1895105598300
  276.00980642      0.3861518591800
  95.216672071      0.3005108271900
0 0 3 2 1
  184.00703968     -0.1112446196300
  21.827051433      0.6483132291800
  9.0026963761      0.4435838359400
0 0 3 2 1
  16.033176938     -0.2301429955500
  2.6707724878      0.7294686151600
  1.1252834170      0.4621497695100
0 0 1 2 1
  0.9338577400      1.0000000000000 
0 0 1 0 1
  0.1574498300      1.0000000000000
0 2 5 6 1
  1167.2665844      0.0090974021307
  275.38062789      0.0684562733430
  87.375073070      0.2692229388800
  31.597254670      0.5350789788200
  11.824122798      0.3527906276000
0 2 3 6 1
  6.2881845133      0.3393824453000
  2.5199853240      0.5687194760800
  1.0169726306      0.2771769493900
0 2 1 1 1
  0.3650037800      1.0000000000000
0 2 1 0 1
  0.1507841800      1.0000000000000
0 3 4 10 1
  65.354237674      0.0273701463820
  18.504656747      0.1509946397600
  6.3179620632      0.3748532854500
  2.1641389426      0.4751060685100
0 3 1 0 1
  0.6662863400      1.0000000000000 
0 3 1 0 1
  0.1526260800      1.0000000000000

D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow
"BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations",
Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013

Ga_pob_TZVP_rev2

31 15
0 0 8 2.0 1.0
  435548.66254      0.00023646329650
  65289.589031      0.00183352717760
  14858.784256      0.00953718630810
  4205.9734729      0.03880341246800
  1369.6416431      0.12661604848000
  492.30348905      0.30175310292000
  191.41923233      0.43543934218000
  75.840558665      0.23282363780000
0 0 4 2.0 1.0
  474.30810613     -0.02674370795800
  147.10297560     -0.12654657542000
  23.982599435      0.58840346839000
  10.298230094      0.56324271589000
0 0 2 2.0 1.0
  16.050381430     -0.24516439508000
  2.6988468784      0.74578049593000
0 0 1 0.0 1.0
  1.1590064400      1.00000000000000
0 0 1 2.0 1.0
  0.5763081300      1.00000000000000
0 0 1 0.0 1.0
  0.1933825700      1.00000000000000
0 2 6 6.0 1.0
  2432.0171070      0.00224340659280
  576.12049582      0.01834226533600
  185.11584354      0.08727969716700
  69.246572556      0.25684868351000
  27.818107777      0.42398378107000
  11.420229938      0.25701340043000
0 2 3 6.0 1.0
  42.819661530     -0.01932651911900
  6.3885901000      0.31571386917000
  2.6698993326      0.57617792822000
0 2 1 1.0 1.0
  1.0663932200      1.00000000000000
0 2 1 0.0 1.0
  0.3641398200      1.00000000000000
0 2 1 0.0 1.0
  0.1448217200      1.00000000000000
0 3 5 10 1.0
  103.92331829      0.01146461365200
  30.371094389      0.07362574738300
  10.872078097      0.23505107382000
  4.1549137954      0.40318563513000
  1.5345659145      0.40824748152000
0 3 1 0.0 1.0
  1.3915711500      1.00000000000000
0 3 1 0.0 1.0
  0.6852028800      1.00000000000000 
0 3 1 0.0 1.0
  0.2830723400      1.00000000000000 


D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow
"BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations",
Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013