Barium Basis-Sets:


Ba_SC_HAYWSC-31G_habas_1998

256 3
HAYWSC
0 1 3 8. 1.
   1.3144   -1.3797  -0.1776
   0.5144    1.1476   0.6089
   0.287     2.0729  -0.3133
0 1 1 2. 1.
   0.213     1.       1.
0 3 1 0. 1.
   0.330     1.

  M.P. Habas, R. Dovesi and A. Lichanot, 
``B1-B2 phase transition in alkaline-earth oxides: a comparison of 
  ab initio Hartree-Fock and density functional calculations'',
  J. Phys. Cond. Matter 10, 6897-6909 (1998).

  F. Corà, 
``The performance of hybrid density functionals in solid state 
  chemistry: the case of BaTiO3''
  Mol. Phys. 103, 2483-2496 (2005). 


Ba_HAYWSC-311(1d)G_piskunov_2004

256 4
HAYWSC
0 1 3 8. 1.
   8.55243254   0.00444607339   0.0108828307
   2.113983    -0.760825674    -0.598137631
   1.87184187    1.0            1.0
0 1 1 2. 1.
   0.5087498     1.0            1.0
0 1 1 0. 1.
   0.204084      1.0            1.0
0 3 1 0. 1.
   0.3319258     1.0

S. Piskunov, E. Heifets, R.I. Eglitis, G. Borstel,
"Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study",
Comp. Mat. Science 29, 165-178 (2004)


Ba_HAYWSC-3111(2d)G_zagorac_2012

256 6
HAYWSC
0 1 3 8. 1.
   8.55243254   0.00444607339   0.0108828307
   2.113983    -0.760825674    -0.598137631
   1.87184187    1.0            1.0
0 1 1 2. 1.
   0.95     1.0            1.0
0 1 1 0. 1.
   0.45      1.0            1.0
0 1 1 0. 1.
   0.17      1.0            1.0
0 3 1 0. 1.
   0.4   1.0
0 3 1 0. 1.
   0.15 1.0

Comments:
good for Ba2+
used for BaS in
D. Zagorac, K. Doll, J. C. Schoen, and M. Jansen
"Sterically Active Electron Pairs in Lead Sulfide? An Investigation of the
Electronic and Vibrational Properties of PbS in the Transition Region
Between the Rock Salt and the alpha-GeTe-Type Modifications"
Chem. Eur. J. 2012, 18, 10929-10936

Note that a diffuse d function (here: 0.15) is crucial to obtain
the correct shape of the conduction band and the band gap


Ba_HAYWSC-31(2df)G_mahmoud_2013

256 5
HAYWSC
0 1 3 8. 1.
1.3144   -1.3797  -0.1776
0.5144    1.1476   0.6089
0.287     2.0729  -0.3133
0 1 1 2. 1.
0.211835063664 1. 1.
0 3 1 0. 1.
0.893538114174    1.
0 3 1 0. 1.
0.426575495254    1.
0 4 1 0. 1.
0.792709379806    1.  

A. Mahmoud, A. Erba,  Kh. E. El-Kelany , M. Rérat, and R. Dovesi 
"Low-temperature Phase of BaTiO3 : Piezoelectric, Dielectric, Elastic and Photoelastic
Properties from Ab initio Simulations"
(2013)


Ba_SC_HAYWSC-31(1d)G_baranek_2013_BaTiO3

256 3
HAYWSC
0 1 3 8. 1.
1.3144   -1.3797  -0.1776
0.5144    1.1476   0.6089
0.287     2.0729  -0.3133
0 1 1 2. 1.
0.214996736251     1.       1.
0 3 1 0. 1.
0.344933546401    1.

Developed for BaTiO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084


Ba_SC_HAYWSC-31(1d)G_baranek_2013_BaZrO3

256 3
HAYWSC
0 1 3 8. 1.
1.3144   -1.3797  -0.1776
0.5144    1.1476   0.6089
0.287     2.0729  -0.3133
0 1 1 2. 1.
0.217351422061     1.       1.
0 3 1 0. 1.
0.323392988345    1.

Developed for BaZrO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084

Ba_m-S-RSC_Heyd_2005

256 9
INPUT
10. 0 2 2 2 1 0
9.526986 427.845816 0
4.487510 204.417530 0
8.315930 293.605864 0
4.292217 294.193316 0
5.916108 112.550402 0
2.874842 181.782621 0
3.589465 -33.473174 0
0 0 3 2. 1.
       2.39619000         -5.92889500
       2.24330500          6.64693400
      0.717402000        -0.551437000
0 0 1 2. 1.
      0.278446000          1.00000000
0 0 1 0. 1.
      0.120000000          1.00000000
0 2 3 6. 1.
       2.92674200         0.763359000
       2.52071800         -1.02201400
      0.524095000         0.649836000
0 2 1 0. 1.
      0.203428000          1.00000000
0 2 1 0. 1.
      0.120000000          1.00000000
0 3 3 0. 1.
      0.966315000        -0.908938000
      0.893828000         0.947240000
      0.273195000         0.322057000
0 3 1 0. 1.
      0.120000000          1.00000000
0 4 1 0. 1.
      0.697000000          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

Ba_pob_TZVP_rev2

256 8
INPUT
10. 0 2 4 4 4 2
  4.177931587  84.785457583 0
  2.522632800  17.372709041 0
  6.294119351  52.512225743 0
  6.476457746 105.022668647 0
  2.284326647   8.707014937 0
  2.091555201  17.165458832 0
  1.925291745   5.346535679 0
  1.878534118   8.025720742 0
  0.907088727   1.346295081 0
  0.910060953   2.063710453 0
  6.256321669 -20.003223472 0
  6.134135837 -26.118214748 0
  1.641382784  -2.344457989 0
  1.599343316  -2.980867480 0
  2.142381001  -3.316602759 0
  2.159981109  -4.275647018 0
0 0 2 2 1.0
  6.000000000000      -0.565871748380
  4.982208222600       0.975147685350
0 0 1 2 1.0
  1.955486070000       1.000000000000
0 0 1 0 1.0
  0.402650690000       1.000000000000
0 0 1 0 1.0
  0.150342160000       1.000000000000
0 2 4 6 1.0
  5.500000000000      -0.445863129980
  4.901793833600       0.677554798130
  2.614268506200      -0.460105549540
  0.479033949830       0.687496080210
0 2 1 0 1.0
  0.368107090000       1.000000000000
0 2 1 0 1.0
  0.160866000000       1.000000000000
0 3 1 0 1.0
  0.261872980000       1.000000000000

J. Laun, T. Bredow
"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization 
quality of the sixth period for solid-state calculations", 
J. Comput. Chem. (2021) https://doi.org/10.1002/jcc.26521