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
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