Cerium Basis-Sets:
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, 56–65 (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
258 17
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 0 5 2.0 1.0
66920.6810000 0.00000500000
7142.41900000 0.00006200000
1149.22790000 0.00040800000
626.047400000 0.00008000000
137.281300000 0.00355900000
0 0 3 2.0 1.0
22.7127459648 -0.15180386770
9.51500267150 0.72823137760
3.98609996250 -0.66830729940
0 0 1 2.0 1.0
1.66988843400 1.00000000000
0 0 1 0.0 1.0
0.69956283290 1.00000000000
0 0 1 0.0 1.0
0.29306637930 1.00000000000
0 2 6 6.0 1.0
1540.61420120 -0.00002695720
327.036205010 -0.00028472250
109.603501540 -0.00032344800
21.5388437560 -0.07068031300
13.1938727080 0.24804039000
3.02694433060 -0.25859425000
0 2 3 6.0 1.0
5.22605690000 0.60270031300
2.75996090000 0.54472955950
1.45757770000 0.58311408810
0 2 1 0.0 1.0
0.76976920000 1.00000000000
0 2 1 0.0 1.0
0.40652690000 1.00000000000
0 2 1 0.0 1.0
0.19469310000 1.00000000000
0 3 6 10.0 1.0
367.715700000 0.00012000000
109.879800000 0.00099100000
36.0211000000 0.00777800000
14.7637000000 -0.06295800000
7.32810000000 0.18034200000
3.94410000000 0.43252900000
0 3 1 0.0 1.0
1.72170037700 1.00000000000
0 3 1 0.0 1.0
0.51612914010 1.00000000000
0 3 1 0.0 1.0
0.15472453440 1.00000000000
0 4 5 2.0 1.0
123.482100000 0.00156600000
43.9881000000 0.01810100000
19.4518000000 0.07615700000
8.60130000000 0.19268300000
3.80490000000 0.32433200000
0 4 1 0.0 1.0
1.50956272000 1.0000000000
0 4 1 0.0 1.0
0.48468216000 1.0000000000
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