Cerium Basis-Sets:


Ce_ECP_Meyer_2009

258 9
INPUT
30. 0 1 1 1 1 1 
 20.137829 580.083457 0
 15.998482 310.302833 0
 14.974187 167.813944 0
 23.402455 -49.390229 0
 16.570553 -21.331879 0
0 1 4 8. 1.
 101.7 0.00726 0.002188
 44.8 -0.09923 -0.008290
 24.5 0.50636 0.08332
 12.306 -1.01163 -0.39978
0 1 3 8. 1.0
 6.7756 -0.1859 0.2271
 3.2632 1.0045 0.6945
 1.564 0.4841 0.3529
0 1 2 2. 1. 
 0.7831 0.633 0.6035
 0.3389 0.9051 0.6571
0 1 1 0. 1.
 0.162 1. 1.
0 3 6 10.0 1.0
 40.79 0.0083
 15.24 -0.0583
 6.827 0.219
 3.78 0.4152
 2.041 0.3666
 1.034 0.1445
0 3 1 1.0 1.0
 0.4802 1.
0 4 4 1. 1.0
 83.88 0.005
 30.04 0.0442
 12.92 0.1352
 5.851 0.2670
0 4 3 0. 1.0
 2.635 0.3490
 1.17 0.3327
 0.5061 0.221
0 4 1 0. 1.
 0.2782 1.

used in:
J. Graciani, A.M. Marquez, J.J. Plata, Y. Ortega, N.C. Hernandez, A. Meyer, C.M. Zicovich-Wilson, and J.F. Sanz 
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3
J. Chem. Theory Comput. 7, 5665 (2011)


Ce_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

258 9
INPUT
30. 0 1 1 1 1 1
 20.137829 580.083457 0
 15.998482 310.302833 0
 14.974187 167.813944 0
 23.402455 -49.390229 0
 16.570553 -21.331879 0
0 1 5 8. 1.0
 106.5619124060 0.00931124795874 0.00211018358973
 46.15721047060 -0.1125389723450 -0.0080816466428
 24.97734494400 0.54631754107200 0.07781106272490
 12.37703015310 -1.0583117077200 -0.3813082913720
 5.556274410350 0.06492979728560 -0.0068819603613
0 1 3 8. 1.0
 7.092620383340 -0.2509261015550 0.21059885707400
 3.264356515840 0.98846252823900 0.71883500747400
 1.585407082790 0.49403693068600 0.32885753267100
0 1 2 0. 1.0
 0.789886054845 0.41830131955200 0.61910354618300
 0.408871435303 1.00587868902000 0.64513255728800
0 1 1 0. 1.0
 0.222794618265 1.00000000000000 1.00000000000000
0 3 6 10. 1.0
 43.97886979980 0.00739645407795
 15.17077596310 -0.0551642030359
 6.829966749010 0.21387543430800
 3.784825712490 0.42197708244300
 2.048115921630 0.36875755089400
 1.042887683600 0.14188461576500
0 3 1 0. 1.0
 0.491545411300 1.00000000000000
0 4 4 1. 1.0
 86.81303025510 0.00538207750212
 31.08995600100 0.04502531150030
 13.37021637900 0.13517096300000
 6.055550709520 0.26732730900000
0 4 3 0. 1.0
 2.738153742430 0.33986338255500
 1.204253858740 0.32944454526400
 0.554582528790 0.21718325177600
0 4 1 0. 1.0
 0.230311719126 1.00000000000000

Optimized basis for Ce3+ in its hexagonal periodic structure Ce2O3

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


Ce_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

258 11
INPUT
30. 0 1 1 1 1 1
 20.137829 580.083457 0
 15.998482 310.302833 0
 14.974187 167.813944 0
 23.402455 -49.390229 0
 16.570553 -21.331879 0
0 1 5 8. 1.0
 106.5619124060 0.00931124795874 0.00211018358973
 46.15721047060 -0.1125389723450 -0.0080816466428
 24.97734494400 0.54631754107200 0.07781106272490
 12.37703015310 -1.0583117077200 -0.3813082913720
 5.556274410350 0.06492979728560 -0.0068819603613
0 1 3 8. 1.0
 7.092620383340 -0.2509261015550 0.21059885707400
 3.264356515840 0.98846252823900 0.71883500747400
 1.585407082790 0.49403693068600 0.32885753267100
0 1 2 0. 1.0
 0.789886054845 0.41830131955200 0.61910354618300
 0.408871435303 1.00587868902000 0.64513255728800
0 1 1 0. 1.0
 0.222794618265 1.00000000000000 1.00000000000000
0 3 6 10. 1.0
 43.97886979980 0.00739645407795
 15.17077596310 -0.0551642030359
 6.829966749010 0.21387543430800
 3.784825712490 0.42197708244300
 2.048115921630 0.36875755089400
 1.042887683600 0.14188461576500
0 3 1 0. 1.0
 0.491545411300 1.00000000000000
0 4 4 1. 1.0
 86.81303025510 0.00538207750212
 31.08995600100 0.04502531150030
 13.37021637900 0.13517096300000
 6.055550709520 0.26732730900000
0 4 3 0. 1.0
 2.738153742430 0.33986338255500
 1.204253858740 0.32944454526400
 0.554582528790 0.21718325177600
0 4 1 0. 1.0
 0.230311719126 1.00000000000000
0 5 1 0. 1.0
 0.900000000000 1.00000000000000
0 5 1 0. 1.0
 0.300000000000 1.00000000000000

Optimized basis for Ce3+ in its hexagonal periodic structure Ce2O3

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