Bismuth Basis-Sets:

Bi_weihrich_2006

283 5
INPUT
5. 6 6 6 6 0 0
223.3091971   -0.1833520  -2
 86.4699216  -53.3389492  -1
 26.8492203 -201.9117841   0
  9.3823622  -76.3115295   0
  2.7614708  -24.2578468   0
  0.9423923   -4.0319700   0
155.9783914    2.7916510  -2
 54.4591139   71.8553817  -1
 20.1794558  252.4327444   0
  6.1273104   89.6045109   0
  1.1805983   61.1744136   0
  0.9932464  -33.0471906   0
74.5091386     4.8462914  -2
28.0487647    65.6883396  -1
12.0168508   166.2619673   0
 3.6914327    54.1393329   0
 0.9080824    28.6204880   0
 0.7394617   -12.3452204   0
68.0856679     3.2183832  -2
23.7250355    54.8952681  -1
 9.2437053   116.5540708   0
 1.8452292    69.0760662   0
 1.2209859   -72.6410870   0
 0.8740861    38.9400055   0
0 0 3  2.  1.
  0.574400  -1.360422
  0.385100   1.5862740
  0.105000    0.6266090
0 2 3  3. 1.
  0.910500  -0.1188660
  0.219400   0.6064640
  0.074550   0.5241060
0 0 1 0. 1
   0.09   1.0
0 2 1 0. 1
   0.15   1.0
0 3 1 0. 1
   0.30   1.0

  R. Weihrich, I. Anusca, 
``Halbantiperovskites II: on the structure of Pd3Bi2S2'',
  Z. Anorg. Allg. Chem. 632,  335--342 (2006).
  Note: ECP modified from Hay and Wadt, JCP 82, 284 (1985)

Bi_ECP60MFD_s4411p411d411_Heifets_2013

283 10
INPUT
23. 0 2 4 4 2 2
13.043090 283.264227 0
 8.221682  62.471959 0
10.467777  72.001499 0
 9.118901 144.002277 0
 6.754791   5.007945 0
 6.252592   9.991550 0
 8.081474  36.396259 0
 7.890595  54.597664 0
 4.955556   9.984294 0
 4.704559  14.981485 0
 4.214546  13.713383 0
 4.133400  18.194308 0
 6.205709 -10.247443 0
 6.227782 -12.955710 0
0 0 4  2.0  1.
39.591887390    0.024348865
23.850320013    -0.199547887
15.258171924    0.546090
6.998651071    -0.874929634
0 0 4  2.0  1.
9.443573268    0.031000642
5.880514498    -0.225962949
1.836879895    0.908924
0.965752700    0.501350163
0 0 1  0.0  1.
0.300010454        1.0
0 0 1  0.0  1.
0.108980371       1.0
0 2 4  6.0  1.
10.735903661     -0.058659373
7.471032027     0.139083
2.093017780     -0.196743961
0.953500458     -0.153805526
0 2 1  3.0  1.
0.258082627  1.0
0 2 1  0.0  1.
0.078070203    1.0
0 3 4 10.0  1.
16.646819570   0.007825015
7.017131289   -0.068321586
2.349573912   0.339864061
1.143638506   0.485831
0 3 1  0.0  1.
0.550606377   1.0
0 3 1  0.0  1
0.255789767   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

Bi_pob_TZVP_rev2

283 12
INPUT
23. 0 2 4 4 2 2
 13.043090 283.264227 0
  8.221682  62.471959 0
 10.467777  72.001499 0
  9.118901 144.002277 0
  6.754791   5.007945 0
  6.252592   9.991550 0
  8.081474  36.396259 0
  7.890595  54.597664 0
  4.955556   9.984294 0
  4.704559  14.981485 0
  4.214546  13.713383 0
  4.133400  18.194308 0
  6.205709 -10.247443 0
  6.227782 -12.955710 0
0 0 4 2 1.0
  716.414353100       0.000312543071
  83.8060590470       0.001762476895
  21.1169628530      -0.219109834370
  15.4914481870       0.404112249310
0 0 2 2 1.0
  23.2398550290      -0.068255758685
  6.64742550000       0.978880464710
0 0 2 0 1.0
  1.96177440000       0.653863290000
  0.97252866000       0.346136700000
0 0 1 0 1.0
  0.20618896000       1.000000000000
0 2 3 6 1.0
  15.2496446690       0.745603560000
  14.8461760530      -0.855786373380
  7.06368267840       0.401491595920
0 2 3 3 1.0
  2.58812556160       0.355427296330
  1.50202084990       0.639769918900
  0.76732724388       0.323327738390
0 2 1 0 1.0
  0.42288904000       1.000000000000
0 2 1 0 1.0
  0.17062087000       1.000000000000
0 3 6 10 1.0
  66.4044819480       0.000381028783
  13.8584269610       0.010746152442
  7.06545190000      -0.071947646845
  2.52521440350       0.261959749890
  1.34195850000       0.425947500000
  0.68340941000       0.336803256270
0 3 1 0 1.0
  0.90438000000       1.000000000000
0 3 1 0 1.0
  0.41457000000       1.000000000000
0 3 1 0 1.0
  0.15146817000       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

Bi_pob_TZVP_rev2_SOC

283 12
STUTSC
0 0 4 2 1.0
  716.414353100       0.000312543071
  83.8060590470       0.001762476895
  21.1169628530      -0.219109834370
  15.4914481870       0.404112249310
0 0 2 2 1.0
  23.2398550290      -0.068255758685
  6.64742550000       0.978880464710
0 0 2 0 1.0
  1.96177440000       0.653863290000
  0.97252866000       0.346136700000
0 0 1 0 1.0
  0.20618896000       1.000000000000
0 2 3 6 1.0
  15.2496446690       0.745603560000
  14.8461760530      -0.855786373380
  7.06368267840       0.401491595920
0 2 3 3 1.0
  2.58812556160       0.355427296330
  1.50202084990       0.639769918900
  0.76732724388       0.323327738390
0 2 1 0 1.0
  0.42288904000       1.000000000000
0 2 1 0 1.0
  0.17062087000       1.000000000000
0 3 6 10 1.0
  66.4044819480       0.000381028783
  13.8584269610       0.010746152442
  7.06545190000      -0.071947646845
  2.52521440350       0.261959749890
  1.34195850000       0.425947500000
  0.68340941000       0.336803256270
0 3 1 0 1.0
  0.90438000000       1.000000000000
0 3 1 0 1.0
  0.41457000000       1.000000000000
0 3 1 0 1.0
  0.15146817000       1.000000000000

J. Laun, T. Bredow J. Comput. Chem.  (2022), 43:839-846
"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839
Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142.

Note: To be used with CRYSTAL23

Bi_4s3p3d_SOC

283 10
STUTSC
0 0 4  2.0  1.
 39.591887390    0.024348865
 23.850320013    -0.199547887
 15.258171924    0.546090
 6.998651071    -0.874929634
0 0 4  2.0  1.
 9.443573268    0.031000642
 5.880514498    -0.225962949
 1.836879895    0.908924
 0.965752700    0.501350163
0 0 1  0.0  1.
 0.300010454        1.0
0 0 1  0.0  1.
 0.108980371       1.0
0 2 4  6.0  1.
 10.735903661     -0.058659373
 7.471032027     0.139083
 2.093017780     -0.196743961
 0.953500458     -0.153805526
0 2 1  3.0  1.
 0.258082627  1.0
0 2 1  0.0  1.
 0.078070203    1.0
0 3 4 10.0  1.
 16.646819570   0.007825015
 7.017131289   -0.068321586
 2.349573912   0.339864061
 1.143638506   0.485831
0 3 1  0.0  1.
 0.550606377   1.0
0 3 1  0.0  1
 0.255789767   1.

cite

E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier
Ab Initio Study of BiFeO3: Thermodynamic Stability Condition
J. Phys. Chem. Lett. 6 (2015) 2847-285

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, 3738-375

Comaskey, W. P., Bodo, F., Erba, A., Mendoza-Cortes, J. L., & Desmarais, J. K. (2022). Role of spin currents on electron-electron interaction in the quantum spin Hall phase. Phys. Rev. B, 106(20), L201109

Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142.

Note: To be used with CRYSTAL23