Hafnium Basis-Sets:

Hf_ECP_Stevens_411d31G_munoz_2007

272 5
INPUT
12. 1 3 3 2 0 0
    1.14090     -2.59020 -1
   18.98210      5.08602 -2
    4.32002    154.12616  0
    3.92413    -76.34646  0
    1.11008      3.80263 -2
    2.58171    159.39488  0
    2.38920   -133.12772  0
   21.00000      5.23486 -2
    2.80487     30.09851  0
0 1 4 8.0 1.0
    4.711    0.403273   0.013791
    3.331   -0.996540  -0.179991
    0.9844   0.979338   0.693601
    0.3587   0.445791   0.461877
0 1 1 2.0 1.0
    1.13          1.0        1.0
0 1 1 0.0 1.0
    0.215         1.0        1.0
0 3 3 2.0 1.0
     3.1991     -0.005062
     0.9007      0.427636
     0.3303      0.667943
0 3 1 0.0 1.0
    0.20     1.0

D. Munoz-Ramo, J. L. Gavartin, and A. L. Shluger
``Spectroscopic properties of oxygen vacancies in monoclinic HfO2 
  calculated with periodic and embedded cluster density functional theory''
Phys. Rev. B75, Art. N. 205336, 2007

Hf_pob_TZVP_rev2

272 11
INPUT
12. 0 3 6 6 2 2
 10.248856 478.237404 0
 10.729127   0.388024 2
  1.964856  -1.071232 0
  8.683462 101.046818 0
  7.916920 212.197761 0
  9.379243   0.132646 2
  8.244209   0.453108 2
  1.596686  -0.407914 0
  1.710281  -0.561817 0
  5.189557  43.115467 0
  5.253229  65.934732 0
  5.937871   0.025912 2
  5.712906   0.033741 2
  1.014856  -0.280579 0
  0.473712  -0.084849 0
  1.912608   4.811801 0
  1.880740   6.418574 0
  2.724180  -4.636585 0
  2.708953  -5.767288 0
0 0 4 2 1.0
  24.0000000000       0.193694486440
  16.0000000000      -3.506463078200
  14.4000000000       4.308258100000
  10.3045046670      -0.910458097420
0 0 1 2 1.0
  3.44828252000       1.000000000000
0 0 1 0 1.0
  0.96247078000       1.000000000000
0 0 1 0 1.0
  0.39628742000       1.000000000000
0 2 4 6 1.0
  17.0000000000      -0.030316491880
  11.7380720970       0.101392796860
  4.92039671610      -0.282279246570
  1.12517261380       0.520320085010
0 2 1 0 1.0
  0.61894120000       1.000000000000
0 2 1 0 1.0
  0.38553583000       1.000000000000
0 3 3 2 1.0
  3.98206232290      -0.042446023944
  1.30779877720       0.184092325640
  0.53272310298       0.414844235160
0 3 1 0 1.0
  1.13258482000       1.000000000000
0 3 1 0 1.0
  0.18168857000       1.000000000000
0 4 1 0 1.0
  0.31547000000       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

Hf_pob_TZVP_rev2_SOC

272 11
STUTSC
0 0 4 2 1.0
  24.0000000000       0.193694486440
  16.0000000000      -3.506463078200
  14.4000000000       4.308258100000
  10.3045046670      -0.910458097420
0 0 1 2 1.0
  3.44828252000       1.000000000000
0 0 1 0 1.0
  0.96247078000       1.000000000000
0 0 1 0 1.0
  0.39628742000       1.000000000000
0 2 4 6 1.0
  17.0000000000      -0.030316491880
  11.7380720970       0.101392796860
  4.92039671610      -0.282279246570
  1.12517261380       0.520320085010
0 2 1 0 1.0
  0.61894120000       1.000000000000
0 2 1 0 1.0
  0.38553583000       1.000000000000
0 3 3 2 1.0
  3.98206232290      -0.042446023944
  1.30779877720       0.184092325640
  0.53272310298       0.414844235160
0 3 1 0 1.0
  1.13258482000       1.000000000000
0 3 1 0 1.0
  0.18168857000       1.000000000000
0 4 1 0 1.0
  0.31547000000       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

Hf_8s7p6d_SOC

272 21
STUTSC
0 0 1 2. 1
 26.5042  1.
0 0 1 2. 1
 16.584   1.
0 0 1 0. 1
 10.3831  1.
0 0 1 0. 1
 6.4955   1.
0 0 1 0. 1
 3.46431  1.
0 0 1 0. 1
 0.9862   1.
0 0 1 0. 1
 0.457828 1.
0 0 1 0. 1
 0.132118 1.
0 2 1 6. 1
 15.2724  1.
0 2 1 0. 1
 9.57035  1.
0 2 1 0. 1
 5.03618  1.
0 2 1 0. 1
 1.15215  1.
0 2 1 0. 1
 0.562401 1.
0 2 1 0. 1
 0.274204 1.
0 2 1 0. 1
 0.120505 1.
0 3 1 2. 1
 11.9756  1.
0 3 1 0. 1
 7.47998  1.
0 3 1 0. 1
 4.67383  1.
0 3 1 0. 1
 1.17503  1.
0 3 1 0. 1
 0.52835  1.
0 3 1 0. 1
 0.227757 1

cite

Denawi, H., Desmarais, J. K., Praveen, C. S., Rerat, M., & Karamanis, P. (2021). Third order non-linear optical susceptibilities (χ3) of yttria stabilized cubic hafnium (IV) oxide. Chem. Phys. Lett., 785, 139157

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