Terbium Basis-Sets:


Tb_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

265 10

INPUT

37. 0 1 1 1 1 1

 24.952956 668.597155 0

 17.610899 266.980475 0

 12.976009 97.5065960 0

 24.248869 -52.175757 0

 23.130672 -28.694268 0

0 1 5 8.0 1.0

 17846.57990230 0.000769177123206 -1.02468759212e-05

 8931.646095720 2.87315036567e-05 -1.16203513671e-05

 2987.409088800 0.004835518201420 -0.000214104793663

 719.0414226950 0.016522236036800 -0.002267885398870

 200.3568528970 0.024196413818600 -0.011391688647500

0 1 4 8.0 1.0

 68.17365215720 -0.03190064341220 0.0471226220053000

 31.31123218680 0.275977094339000 0.1518143685480000

 14.63976602410 -0.77161606635800 -1.118805409460000

 4.981751765800 -0.13564176857000 0.8963445095850000

0 1 3 0.0 1.0

 8.380583880920 0.042914685837500 0.2150029966420000

 4.727561180740 0.822005655668000 0.2760904408040000

 2.499925012860 0.687111605426000 0.4344926534940000

0 1 2 0.0 1.0

 1.756855569550 -0.20688780466700 0.2555937229610000

 0.735389926072 1.414153963200000 0.8933388125610000

0 1 1 0.0 1.0

 0.297690826873 1.000000000000000 1.0000000000000000

0 3 7 10.0 1.0

 266.9404629770 0.001261998332550

 99.19825788440 0.007806347424480

 35.93938957880 0.033774905981300

 11.98045687460 0.089889269859300

 6.385110939170 0.259991105821000

 3.789515557810 0.248463958730000

 2.187248877540 0.211999263543000

0 3 1 0.0 1.0

 1.155915950365 1.000000000000000

0 4 4 8.0 1.0

 94.05249969990 0.008124255069770

 34.49375353340 0.064038582223000

 14.56606308620 0.171617392402000

 6.325662768410 0.262720745181000

0 4 3 0.0 1.0

 2.956610028230 0.395823961523000

 1.596268131030 0.274503582214000

 0.796095701356 0.213564547622000

0 4 1 0.0 1.

 0.385165730882 1.000000000000000





Optimized basis set for Tb3+ without g (+ more diffuse exponents optimized on TbO cubic peridodic structure)



used in:

1)  Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation



2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted




Tb_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

265 12

INPUT

37. 0 1 1 1 1 1

 24.952956 668.597155 0

 17.610899 266.980475 0

 12.976009 97.5065960 0

 24.248869 -52.175757 0

 23.130672 -28.694268 0

0 1 5 8.0 1.0

 17846.57990230 0.000769177123206 -1.02468759212e-05

 8931.646095720 2.87315036567e-05 -1.16203513671e-05

 2987.409088800 0.004835518201420 -0.000214104793663

 719.0414226950 0.016522236036800 -0.002267885398870

 200.3568528970 0.024196413818600 -0.011391688647500

0 1 4 8.0 1.0

 68.17365215720 -0.03190064341220 0.0471226220053000

 31.31123218680 0.275977094339000 0.1518143685480000

 14.63976602410 -0.77161606635800 -1.118805409460000

 4.981751765800 -0.13564176857000 0.8963445095850000

0 1 3 0.0 1.0

 8.380583880920 0.042914685837500 0.2150029966420000

 4.727561180740 0.822005655668000 0.2760904408040000

 2.499925012860 0.687111605426000 0.4344926534940000

0 1 2 0.0 1.0

 1.756855569550 -0.20688780466700 0.2555937229610000

 0.735389926072 1.414153963200000 0.8933388125610000

0 1 1 0.0 1.0

 0.297690826873 1.000000000000000 1.0000000000000000

0 3 7 10.0 1.0

 266.9404629770 0.001261998332550

 99.19825788440 0.007806347424480

 35.93938957880 0.033774905981300

 11.98045687460 0.089889269859300

 6.385110939170 0.259991105821000

 3.789515557810 0.248463958730000

 2.187248877540 0.211999263543000

0 3 1 0.0 1.0

 1.155915950365 1.000000000000000

0 4 4 8.0 1.0

 94.05249969990 0.008124255069770

 34.49375353340 0.064038582223000

 14.56606308620 0.171617392402000

 6.325662768410 0.262720745181000

0 4 3 0.0 1.0

 2.956610028230 0.395823961523000

 1.596268131030 0.274503582214000

 0.796095701356 0.213564547622000

0 4 1 0.0 1.

 0.385165730882 1.000000000000000

0 5 1 0.0 1.0

 0.900000000000 1.000000000000000

0 5 1 0.0 1.0

 0.300000000000 1.000000000000000





Optimized basis set for Tb3+ with g (+ more diffuse exponents optimized on TbO cubic peridodic structure)



used in:

1)  Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation



2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted




Tb_pob_TZVP_rev2

265 17

INPUT

37. 0 1 1 1 1 1

24.952956 668.597155 0

17.610899 266.980475 0

12.976009 97.506596  0

24.248869 -52.175757 0

23.130672 -28.694268 0

0 0 5 2.0 1.0

      72672.9820000      0.00014500000

      10989.4670000      0.00108100000

      2527.11750000      0.00506100000

      721.010200000      0.01472700000

      226.918200000      0.02202900000

0 0 3 2.0 1.0

      32.1022711486     -0.19973476500

      13.4088232963      0.79176788850

      5.60074212070     -0.57724313280

0 0 1 2.0 1.0

      2.33937845320      1.00000000000

0 0 1 0.0 1.0

      0.97713685610      1.00000000000

0 0 1 0.0 1.0

      0.40814107450      1.00000000000

0 2 6 6.0 1.0

      1496.74063750     -0.00035252190

      336.672248580     -0.00278029370

      95.1077974360     -0.00972719980

      26.1739833510     -0.07597521370

      16.5741987940      0.24438375030

      3.75897764320     -0.26379918980

0 2 3 6.0 1.0

      8.37323836930      0.55540676620

      4.17040241710      0.68802103320

      2.07712423240      0.46706571480

0 2 1 0.0 1.0

      1.03453927110      1.00000000000

0 2 1 0.0 1.0

      0.51526600420      1.00000000000

0 2 1 0.0 1.0

      0.25663506690      1.00000000000

0 3 6 10.0 1.0

      410.830700000      0.00084900000

      123.835500000      0.00693700000

      47.0131000000      0.02853300000

      20.2989000000      0.05034200000

      8.01380000000      0.30163300000

      4.08550000000      0.44817800000

0 3 1 0.0 1.0

      1.85048304370      1.00000000000

0 3 1 0.0 1.0

      0.57896170420      1.00000000000

0 3 1 0.0 1.0

      0.16485572440      1.00000000000

0 4 5 9.0 1.0

      128.966600000      0.00458800000

      46.7861000000      0.04356300000

      21.0021000000      0.14488000000

      9.57730000000      0.27243000000

      4.37160000000      0.35365200000

0 4 1 0.0 1.0

      1.78247254000      1.00000000000

0 4 1 0.0 1.0

      0.57298275000      1.00000000000



L. M. Seidler, J. Laun, and T. Bredow

"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations",

Journal of Computational Chemistry 2023, 1, DOI: 10.1002/jcc.27097