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