Tungsten Basis-Sets:


W_cora_1996

274 4
INPUT
6. 6 6 5 6 0 0
 329.3529656      -0.1457448  -2
 113.6102932     -43.8187612  -1
  39.9308141    -229.4536668   0
  11.0046548    -101.4253295   0
   3.3099176     -24.2972893   0
   1.0597874      -3.8771269   0
 120.7193610       2.7625960  -2
  40.4863153      90.9432757  -1
  12.2414413     212.5686798   0
   3.3536130      54.6162565   0
   0.7254557      20.7664520   0
   0.5842076      -7.5448433   0
  97.7263572       1.8994679  -2
  32.0030370      53.3500287  -1
  10.3044815     131.0179317   0
   2.8403761      30.9930029   0
   0.5753263       8.8195349   0
  80.9725549       2.9410060  -2
  29.8854425      52.8348829  -1
  10.7716934     132.5222840   0
   2.7612542      50.2360265   0
   2.0639584     -14.2411625   0
   0.3408971      -0.2994311   0
0  1  1  2.  1.
       0.6000     1.00000  1.00000
0  1  1  0.  1.
        0.200     1.        1.
0  3  3  4.  1.
       1.2230       0.09700
       0.9630       0.24100
       0.3770       0.53000
0  3  1  0.  1.
       0.2600       1.00000

F.Cora',A. Patel, N. M. Harrison, R. Dovesi, C. R. A. Catlow,
"An ab-initio Hartree-Fock study of the cubic and tetragonal phases of Bulk Tungsten Trioxide"
J. Am. Chem. Soc., 118, 12174 (1996)


W_pob_TZVP_rev2

274 11
INPUT
14. 0 2 6 6 2 2
 11.063795 419.227599 0
  8.217641  41.191307 0
  9.338188 107.348110 0
  8.430448 214.699568 0
  9.490020   0.025442 2
  9.489947   0.051895 2
  1.882997  -0.117184 0
  1.906972   0.296689 0
  6.205433  58.881279 0
  6.122157  98.683556 0
  6.274556   0.019537 2
  6.226375   0.021956 2
  1.963875  -0.088577 0
  1.888287  -0.209726 0
  2.307953   6.232472 0
  2.270609   8.311345 0
  3.583491  -6.802944 0
  3.562515  -8.443232 0
0 0 3 2 1.0
  30.0000000000       0.322464834100
  27.0000000000      -0.466922572140
  13.0780456840       0.426995637760
0 0 1 2 1.0
  4.56489858000       1.000000000000
0 0 1 0 1.0
  0.92909758000       1.000000000000
0 0 1 0 1.0
  0.25943180000       1.000000000000
0 2 4 6 1.0
  17.0000000000      -0.037817768433
  12.4319734320       0.109056738450
  5.15862176580      -0.293999550200
  1.28014548120       0.515607266970
0 2 1 0 1.0
  0.69177050000       1.000000000000
0 2 1 0 1.0
  0.35872359000       1.000000000000
0 3 4 4 1.0
  7.40647373150       0.086993963018
  5.90262686030      -0.176675400110
  1.29847567500       0.551456970300
  0.57153508541       0.953135965350
0 3 1 0 1.0
  0.39060699000       1.000000000000
0 3 1 0 1.0
  0.22840914000       1.000000000000
0 4 1 0 1.0
  0.43199000000       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

W_pob_TZVP_rev2_SOC

274 11
STUTSC
0 0 3 2 1.0
  30.0000000000       0.322464834100
  27.0000000000      -0.466922572140
  13.0780456840       0.426995637760
0 0 1 2 1.0
  4.56489858000       1.000000000000
0 0 1 0 1.0
  0.92909758000       1.000000000000
0 0 1 0 1.0
  0.25943180000       1.000000000000
0 2 4 6 1.0
  17.0000000000      -0.037817768433
  12.4319734320       0.109056738450
  5.15862176580      -0.293999550200
  1.28014548120       0.515607266970
0 2 1 0 1.0
  0.69177050000       1.000000000000
0 2 1 0 1.0
  0.35872359000       1.000000000000
0 3 4 4 1.0
  7.40647373150       0.086993963018
  5.90262686030      -0.176675400110
  1.29847567500       0.551456970300
  0.57153508541       0.953135965350
0 3 1 0 1.0
  0.39060699000       1.000000000000
0 3 1 0 1.0
  0.22840914000       1.000000000000
0 4 1 0 1.0
  0.43199000000       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

W_5s3p4p1f_SOC

274 14                             
STUTSC
0 0 2 2. 1.
 15.000000000 -0.53984569304
 12.000000000 1.0228484726
0 0 1 2. 1.
 5.2610967725 1.0000000000     
0 0 1 0. 1.
 0.92785370307 1.0000000000
0 0 1 0. 1.
 0.40334458241 1.0000000000
0 0 1 0. 1.
 0.15 1.0000000000
0 2 4 6. 1.
 7.2496570000 0.46749049338
 6.0848760000 -0.67718942302
 1.2523777812 0.53559619861
 0.58569208922 0.49083198365
0 2 1 0. 1.
 0.45 1.0000000000
0 2 1 0. 1.
 0.15 1.0000000000
0 3 1 4. 1.
 4.0131231332 1.0000000000
0 3 1 0. 1.
 1.6237452450 1.0000000000
0 3 1 0. 1.
 0.69187452392 1.0000000000
0 3 1 0. 1.
 0.27865835325 1.0000000000
0 4 1 0. 1.
 0.9 1.0
0 4 1 0. 1.
 0.3 1.

cite

Desmarais, J. K., Boccuni, A., Flament, J. P., Kirtman, B., & Erba, A. (2023). Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids. Journal of Chemical Theory and Computation, 19(6), 1853-1863

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