Tellurium Basis-Sets:

Te_m-pVDZ-PP_Heyd_2005

252 9
INPUT
24. 0 2 4 4 2 0
16.814473 281.045843 0
8.793526 61.620656 0
14.877801 67.449464 0
14.269731 134.904304 0
8.724435 14.689547 0
8.291515 29.415063 0
15.205008 35.432057 0
15.225848 53.135687 0
6.071769 9.069802 0
5.804760 13.122304 0
15.206168 -15.745450 0
15.201702 -20.742448 0
0 0 6 2. 1.
       2111.19000         0.612000000E-03
       311.691000         0.320700000E-02
       13.8226000         0.405512000
       8.71748000        -0.932588000
       1.98303000         0.919657000
      0.970377000         0.404671000
0 0 6 2. 1.
       2111.19000         0.251000000E-03
       311.691000         0.145700000E-02
       13.8226000         0.163702000
       8.71748000        -0.398455000
       1.98303000         0.578074000
      0.970377000         0.327124000
0 0 1 0. 1.
      0.279765000          1.00000000
0 0 1 0. 1.
      0.106776000          1.00000000
0 2 5 6. 1.
       17.0629000         0.893400000E-01
       10.8306000        -0.271168000
       2.59380000         0.662023000
       1.12676000         0.460744000
      0.300176000         0.288090000E-01
0 2 5 4. 1.
       17.0629000        -0.268610000E-01
       10.8306000         0.863040000E-01
       2.59380000        -0.273502000
       1.12676000        -0.151390000
      0.300176000         0.583976000
0 2 1 0. 1.
      0.975510000E-01      1.00000000
0 3 5 10. 1.
       50.9106000         0.335400000E-02
       18.4647000        -0.364200000E-02
       4.27617000         0.278080000
       1.89770000         0.516348000
      0.786480000         0.326571000
0 3 1 0. 1.
      0.263800000          1.00000000

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

Te_POB_DZVP_2018

252 9
INPUT
24. 0 2 4 4 2 0
  16.814473 281.045843 0
   8.793526  61.620656 0
  14.877801  67.449464 0
  14.269731 134.904304 0
   8.724435  14.689547 0
   8.291515  29.415063 0
  15.205008  35.432057 0
  15.225848  53.135687 0
   6.071769   9.069802 0
   5.804760  13.122304 0
  15.206168 -15.745450 0
  15.201702 -20.742448 0
0 0 6 2 1.0
  396.479546590      0.002630773120
  21.9197733090     -0.132035170660
  18.0612713900      0.362031978340
  8.14034632410     -0.755911202760
  2.07059987980      0.791929284000
  0.97715185085      0.405583425400
0 0 2 2 1.0
  11.2635638410     -0.015212984183
  1.61226960620      0.352021405170
0 0 1 0 1.0
  0.52919403000      1.000000000000
0 2 4 6 1.0
  17.4795022210      0.115177991820
  10.4339431710     -0.412053026720
  1.36230247630      0.787605780760
  0.59239616258      0.152832990180
0 2 1 4 1.0
  2.81690169000      1.000000000000
0 2 1 0 1.0
  0.30161299000      1.000000000000
0 3 5 10 1.0
  50.8218359910      0.003376347477
  18.8840953780     -0.003522140894
  4.25273046300      0.282542160650
  1.87575570920      0.520393729160
  0.77069282849      0.322135416890
0 3 1 0 1.0
  0.32024082000      1.000000000000
0 3 1 0 1.0
  0.15001209000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290
" 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

Te_POB_TZVP_2018

252 12
INPUT
24. 0 2 4 4 2 0
  16.814473 281.045843 0
   8.793526  61.620656 0
  14.877801  67.449464 0
  14.269731 134.904304 0
   8.724435  14.689547 0
   8.291515  29.415063 0
  15.205008  35.432057 0
  15.225848  53.135687 0
   6.071769   9.069802 0
   5.804760  13.122304 0
  15.206168 -15.745450 0
  15.201702 -20.742448 0
0 0 5 2 1.0
  6213.20016500      0.000173920733
  920.896400170      0.001193358984
  199.280427080      0.003625655678
  24.7742330980     -0.059791033012
  14.8381991690      0.959432032630
0 0 2 2 1.0
  12.2787619540      0.759424299360
  6.38078455320      0.353316895420
0 0 1 0 1.0
  1.68979696000      1.000000000000
0 0 1 0 1.0
  0.19518007000      1.000000000000
0 2 3 6 1.0
  204.294008520      0.000406054068
  18.2087593580      0.060255451613
  9.92110243020     -0.274916712770
0 2 3 4 1.0
  3.14415286850      0.431548499740
  1.72208840310      0.554030791100
  0.89098945714      0.240873112270
0 2 1 0 1.0
  0.50599144000      1.000000000000
0 2 1 0 1.0
  0.15135485000      1.000000000000
0 3 6 10 1.0
  121.510552490      0.000634906290
  32.9687943960      0.006181193632
  19.2498624510     -0.008892982522
  4.71984072540      0.201598847640
  2.34280614160      0.429760490130
  1.11353794120      0.382471267510
0 3 1 0 1.0
  1.15243468000      1.000000000000
0 3 1 0 1.0
  0.47220583000      1.000000000000
0 3 1 0 1.0
  0.15628260000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 
" 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

Te_POB_TZVP_rev2

252 12
INPUT
24. 0 2 4 4 2 0
  16.814473 281.045843 0
   8.793526  61.620656 0
  14.877801  67.449464 0
  14.269731 134.904304 0
   8.724435  14.689547 0
   8.291515  29.415063 0
  15.205008  35.432057 0
  15.225848  53.135687 0
   6.071769   9.069802 0
   5.804760  13.122304 0
  15.206168 -15.745450 0
  15.201702 -20.742448 0
0 0 5 2 1.0
  6213.20016500      0.000173920733
  920.896400170      0.001193358984
  199.280427080      0.003625655678
  24.7742330980     -0.059791033012
  14.8381991690      0.959432032630
0 0 2 2 1.0
  12.2787619540      0.759424299360
  6.38078455320      0.353316895420
0 0 2 0 1.0
  2.22117377000      0.599267000000
  1.07760434000      0.231420000000
0 0 1 0 1.0
  0.18518007000      1.000000000000
0 2 3 6 1.0
  204.294008520      0.000406054068
  18.2087593580      0.060255451613
  9.92110243020     -0.274916712770
0 2 3 4 1.0
  3.14415286850      0.431548499740
  1.72208840310      0.554030791100
  0.89098945714      0.240873112270
0 2 1 0 1.0
  0.50599144000      1.000000000000
0 2 1 0 1.0
  0.15135485000      1.000000000000
0 3 6 10 1.0
  121.510552490      0.000634906290
  32.9687943960      0.006181193632
  19.2498624510     -0.008892982522
  4.71984072540      0.201598847640
  2.34280614160      0.429760490130
  1.11353794120      0.382471267510
0 3 1 0 1.0
  0.91220583000      1.000000000000
0 3 1 0 1.0
  0.44722408000      1.000000000000
0 3 1 0 1.0
  0.18628260000      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

Te_pob_TZVP_rev2_SOC

252 12
STUTSC
0 0 5 2 1.0
  6213.20016500      0.000173920733
  920.896400170      0.001193358984
  199.280427080      0.003625655678
  24.7742330980     -0.059791033012
  14.8381991690      0.959432032630
0 0 2 2 1.0
  12.2787619540      0.759424299360
  6.38078455320      0.353316895420
0 0 2 0 1.0
  2.22117377000      0.599267000000
  1.07760434000      0.231420000000
0 0 1 0 1.0
  0.18518007000      1.000000000000
0 2 3 6 1.0
  204.294008520      0.000406054068
  18.2087593580      0.060255451613
  9.92110243020     -0.274916712770
0 2 3 4 1.0
  3.14415286850      0.431548499740
  1.72208840310      0.554030791100
  0.89098945714      0.240873112270
0 2 1 0 1.0
  0.50599144000      1.000000000000
0 2 1 0 1.0
  0.15135485000      1.000000000000
0 3 6 10 1.0
  121.510552490      0.000634906290
  32.9687943960      0.006181193632
  19.2498624510     -0.008892982522
  4.71984072540      0.201598847640
  2.34280614160      0.429760490130
  1.11353794120      0.382471267510
0 3 1 0 1.0
  0.91220583000      1.000000000000
0 3 1 0 1.0
  0.44722408000      1.000000000000
0 3 1 0 1.0
  0.18628260000      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

Te_3s3p2d_SOC

252 8
STUTLC
0 0 3 2. 1
 4.620870 -0.076259
 3.407086 0.222163
 1.353795 -0.541514
0 0 1 0. 1
 0.278218 1.0
0 0 1 0. 1
 0.128403 1.0
0 2 3 4. 1
 4.772823 -0.038412
 3.508559 0.112992
 1.653984 -0.229605
0 2 1 0. 1
 0.326880 1.0
0 2 1 0. 1
 0.139746 1.0
0 3 1 0. 1.
 0.9 1.0
0 3 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

Te_4s3p3d1f_SOC

252 11
STUTSC
0 0 6 2. 1.
       2111.19000         0.612000000E-03
       311.691000         0.320700000E-02
       13.8226000         0.405512000
       8.71748000        -0.932588000
       1.98303000         0.919657000
      0.970377000         0.404671000
0 0 6 2. 1.
       2111.19000         0.251000000E-03
       311.691000         0.145700000E-02
       13.8226000         0.163702000
       8.71748000        -0.398455000
       1.98303000         0.578074000
      0.970377000         0.327124000
0 0 1 0. 1.
      0.279765000          1.00000000
0 0 1 0. 1.
      0.106776000          1.00000000
0 2 5 6. 1.
       17.0629000         0.893400000E-01
       10.8306000        -0.271168000
       2.59380000         0.662023000
       1.12676000         0.460744000
      0.300176000         0.288090000E-01
0 2 5 4. 1.
       17.0629000        -0.268610000E-01
       10.8306000         0.863040000E-01
       2.59380000        -0.273502000
       1.12676000        -0.151390000
      0.300176000         0.583976000
0 2 1 0. 1.
      0.975510000E-01      1.00000000
0 3 5 10. 1.
       50.9106000         0.335400000E-02
       18.4647000        -0.364200000E-02
       4.27617000         0.278080000
       1.89770000         0.516348000
      0.786480000         0.326571000
0 3 1 0 1
       0.600000           1.
0 3 1 0 1
       0.200000           1.
0 4 1 0 1
       0.200000           1

unpublished (MoTe)

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