Osmium Basis-Sets:


Os_SC_schoenes_2008

276 8
INPUT
16. 0 2 2 2 1 0
 13.875754 885.405719 0
 6.937877 25.967040 0
 10.193793 320.083902 0
 5.096896 26.148765 0
 7.099238 115.044843 0
 3.549619 13.622575 0
 2.767075 18.909457 0
0 0 3 2.0 1.0
 15.2867360 -1.0664147
 12.7006380 1.8430761
 5.6872950 -1.7059002
0  0  1  2.0  1.0
 1.1180870 1.0
0  0  1  0.0  1.0
 0.5207330 1.0
0 2 2 6.0 1.0
 7.9362790 1.4190452
 6.3036410 -2.3624495
0 2 2 0.0 1.0
 1.9703230 0.2064020
 1.0205470 0.8142959
0 2 1 0.0 1.0
 0.4005930 1.0
0 3 4 6.0 1.0
 3.5808150 -0.4670808
 3.1961650 0.4794806
 1.1058250 0.4649147
 0.4360320 0.5893576
0 4 1 0.0 1.0
 1.0670000 1.0

used in: 
J. Schoenes, A.-M. Racu, K. Doll, Z. Bukowski, J. Karpinski,
Phys. Rev. B 77, 134515 (2008)

good for Os when positively charged


Os_pob_TZVP_rev2

276 11
INPUT
16. 0 2 4 4 2 2
 13.002001 424.390376 0
  6.962763  57.122503 0
 10.498941  88.279003 0
  9.992523 176.486064 0
  6.588248  11.715012 0
  5.037167  22.915006 0
  7.083441  44.777708 0
  6.721179  67.153648 0
  3.794626   5.550387 0
  3.748125   8.220104 0
  2.826276   8.328332 0
  2.781198  11.103102 0
  4.496981  -9.181343 0
  4.467738 -11.361604 0
0 0 3 2 1.0
  30.0000000000       0.322130048040
  27.0000000000      -0.479229181370
  13.5247300050       0.474659468370
0 0 1 2 1.0
  5.07180090000       1.000000000000
0 0 1 0 1.0
  1.01689660000       1.000000000000
0 0 1 0 1.0
  0.15681750000       1.000000000000
0 2 4 6 1.0
  15.5000000000       0.160164633760
  14.0000000000      -0.232015204020
  5.54582904200       0.297725872740
  1.41395022150      -0.542532381760
0 2 1 0 1.0
  1.02881280000       1.000000000000
0 2 1 0 1.0
  0.39942220000       1.000000000000
0 3 4 6 1.0
  8.29450594870       0.069648222110
  6.30603974300      -0.164442296300
  1.48901091100       0.551545410330
  0.67315390607       0.884613702910
0 3 1 0 1.0
  0.41898000000       1.000000000000
0 3 1 0 1.0
  0.20060820000       1.000000000000
0 4 1 0 1.0
  0.55065000000       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

Os_pob_TZVP_rev2_SOC

276 11
STUTSC
0 0 3 2 1.0
  30.0000000000       0.322130048040
  27.0000000000      -0.479229181370
  13.5247300050       0.474659468370
0 0 1 2 1.0
  5.07180090000       1.000000000000
0 0 1 0 1.0
  1.01689660000       1.000000000000
0 0 1 0 1.0
  0.15681750000       1.000000000000
0 2 4 6 1.0
  15.5000000000       0.160164633760
  14.0000000000      -0.232015204020
  5.54582904200       0.297725872740
  1.41395022150      -0.542532381760
0 2 1 0 1.0
  1.02881280000       1.000000000000
0 2 1 0 1.0
  0.39942220000       1.000000000000
0 3 4 6 1.0
  8.29450594870       0.069648222110
  6.30603974300      -0.164442296300
  1.48901091100       0.551545410330
  0.67315390607       0.884613702910
0 3 1 0 1.0
  0.41898000000       1.000000000000
0 3 1 0 1.0
  0.20060820000       1.000000000000
0 4 1 0 1.0
  0.55065000000       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