Strontium Basis-Sets:


Sr_SC_HAYWSC-31(3d)G_habas_1998

238 3
HAYWSC
0 1 3 8.0 1.0
    3.2429     0.23210    -0.12996
    2.4027    -0.70898     0.050457
    0.69328    0.83095     0.63717
0 1 1 2.0 1.0
    0.256      1.0         1.0
0 3 1 0.0 1.0
    0.504      1.0

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).


Sr_HAYWSC-311(1d)G_piskunov_2004

238 4
HAYWSC
0 1 3 8.0 1.0
   16.7295003   -0.0408649838   0.00642885488
    2.23218348   1.0            1.0
    1.98458795   9.26146754    -0.963768104   
0 1 1 2.0 1.0
    0.6537827    1.0            1.0
0 1 1 0.0 1.0
    0.2609586    1.0            1.0
0 3 1 0.0 1.0
    0.4699451    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)


Sr_HAYWSC-311(d11f)G_erba_2013

238 6
HAYWSC
0 1 2 8.0 1.0
 3.2429     0.23210    -0.12996
 2.4027    -0.70898     0.050457
0 1 1 2. 1.
 0.694 1. 1.
0 1 1 0. 1.
 0.258  1. 1.
0 3 1 0. 1.
 1.2 1.
0 3 1 0. 1.
 0.4 1.
0 4 1 0. 1.
 0.9 1.

A. Erba, Kh. E. El-Kelany, M. Ferrero, I. Baraille and M. Rérat, 
"Piezoelectricity of SrTiO3: An Ab initio Investigation"
Phys. Rev. B, 88 035102 (2013)

Sr_m-S-RSC_Heyd_2005_Heyd_2005

238 8
INPUT
10. 0 2 2 2 1 0
 7.400074 135.479430 0
 3.606379 17.534463 0
 6.484868 88.359709 0
 3.288053 15.394372 0
 4.622841 29.888987 0
 2.246904 6.659414 0
 4.633975 -15.805992 0
0 0 3 2. 1.
       5.87915700         0.196709000
       3.09248200        -0.625898000
      0.644667000         0.735723000
0 0 1 2. 1.
      0.298876000          1.00000000
0 0 1 0. 1.
      0.120000000          1.00000000
0 2 3 6. 1.
       2.43247200        -0.374899000
       1.66423400         0.387615000
      0.569989000         0.655838000
0 2 1 0. 1.
      0.220718000          1.00000000
0 2 1 0. 1.
      0.120000000          1.00000000
0 3 3 0. 1.
       3.61808100        -0.750100000E-02
      0.996656000         0.108098000
      0.390735000         0.278540000
0 3 1 0. 1.
      0.122770000         1.000000000

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

Sr_ECP28MDF_s411p411d11_Heifets_2013

238 8
INPUT
10. 0 2 4 4 2 0
6.933460990   135.271042909   0
4.114003832    17.944071402   0
7.216816623    29.438081345   0
7.173696172    58.880674863   0
3.022798817     4.936282692   0
2.865699030     9.723352071   0
6.321514600    11.907239187   0
6.391499495    17.859551440   0
1.769726597     2.199180226   0
1.636771665     2.893570866   0
4.244198396    -5.509333254   0
4.229164471    -7.304641693   0
0 0 4 2.0 1
   29.513182408       -0.002093896
   5.682287116           0.222896789
   3.192526141         -0.593795690
   0.660957182       0.6
0 0 1 2.0 1
   0.328483122       1.0
0 0 1 0.0 1
   0.083546344       1.0
0 2 4 6.0 1
   10.849117404       0.009811976
   3.034497210       -0.390544068
   2.576832602       0.267101979
   0.747430642       0.650
0 2 1 0.0 1
   0.307114000       1.0
0 2 1 0.0 1
   0.091189523       1.0
0 3 1 0.0 1
   0.821952464       1.0
0 3 1 0.0 1
   0.251301711       1.0

E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
J. Phys. Chem. Lett. 6 (2015) 2847-2851

E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier,
Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study 
Phys.Chem.Chem.Phys., 2017, 19, 3738-3755
 
E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier,
Thermodynamic stability of non-stoichiometric SrFeO3-delta : a hybrid DFT study 
Phys.Chem.Chem.Phys., 2019, 21, 3918-3931,  DOI: 10.1039/C8CP07117A


Sr_POB_DZVP_2018

238 6
INPUT
10. 0 2 4 4 2 0
  6.933460990 135.271042909 0
  4.114003832  17.944071402 0
  7.216816623  29.438081345 0
  7.173696172  58.880674863 0
  3.022798817   4.936282692 0
  2.865699030   9.723352071 0
  6.321514600  11.907239187 0
  6.391499495  17.859551440 0
  1.769726597   2.199180226 0
  1.636771665   2.893570866 0
  4.244198396  -5.509333254 0
  4.229164471  -7.304641693 0
0 0 3 2 1.0
  5.92764287670      0.196987653640
  3.06912748140     -0.648522059850
  0.70675488028      0.620647290220
0 0 1 2 1.0
  0.34491869000      1.000000000000
0 0 1 0 1.0
  0.15001445000      1.000000000000
0 2 4 6 1.0
  2.43247200000     -0.371450598480
  1.66423400000      0.378568242340
  0.59455471858      0.598744878030
  0.26152621998      0.353140195120
0 2 1 0 1.0
  0.15000001000      1.000000000000
0 3 1 0 1.0
  0.25000000000      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


Sr_POB_TZVP_2018

238 8
INPUT
10. 0 2 4 4 2 0
  6.933460990 135.271042909 0
  4.114003832  17.944071402 0
  7.216816623  29.438081345 0
  7.173696172  58.880674863 0
  3.022798817   4.936282692 0
  2.865699030   9.723352071 0
  6.321514600  11.907239187 0
  6.391499495  17.859551440 0
  1.769726597   2.199180226 0
  1.636771665   2.893570866 0
  4.244198396  -5.509333254 0
  4.229164471  -7.304641693 0
0 0 2 2 1.0
  10.0000000000     -0.185305502620
  8.50000000000      0.339703553760
0 0 1 2 1.0
  1.52131952000      1.000000000000
0 0 1 0 1.0
  0.63584719000      1.000000000000
0 0 1 0 1.0
  0.26638972000      1.000000000000
0 2 4 6 1.0
  7.58830778690      0.033731690287
  3.67313073920     -0.205231850050
  0.90496618455      0.492099726650
  0.43310256408      0.621052965120
0 2 1 0 1.0
  0.39211100000      1.000000000000
0 2 1 0 1.0
  0.18963189000      1.000000000000
0 3 1 0 1.0
  1.78548223000      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