Erbium Basis-Sets:


Er_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

268 9
INPUT
40. 0 1 1 1 1 1
29.798592 800.952876 0
18.114237 262.019869 0
11.369587 80.1705520 0
21.821233 -42.336285 0
26.250735 -32.185278 0
0 1 5 8.0 1.0
 376.6111262730 0.00972713392953 0.0207009685046
 99.36162081530 -0.0375289837982 0.0585287398925
 35.42617410830 0.51343428996800 0.1450958570930
 17.14333223180 -1.4655218292200 -0.600928404922
 5.982766832440 0.52374031321400 -1.411303990790
0 1 3 8.0 1.0
 12.83617900590 -0.1147488340390 0.0384162968937
 5.939172796150 0.51674365024700 0.5494554373570
 2.899503366100 0.94153103166300 0.2395736960340
0 1 2 0.0 1.0
 4.073470653530 0.61934558258600 0.3075314194720
 1.014886468870 0.88076620141700 1.0125341035300
0 1 1 0.0 1.0
 0.392846610364 1.00000000000000 1.0000000000000
0 3 6 10.0 1.0
 156.8282478460 0.00957525870298
 47.62971181980 0.04838827623500
 18.89741686630 0.09040113605510
 8.577161340290 0.16661216947700
 5.793501220040 0.20674960863200
 3.111573886050 0.31514268886000
0 3 1 0.0 1.0
 1.275339877060 1.00000000000000
0 4 4 11.0 1.0
 104.7777988030 0.00766638331283
 37.79235863920 0.06351067749420
 15.97505064890 0.17642358619100
 6.842028966790 0.25889101253000
0 4 3 0.0 1.0
 3.125971067670 0.39699831470500
 1.698411187370 0.24448202929600
 0.865332377466 0.20702883722200
0 4 1 0.0 1.0
 0.399060182216 1.00000000000000


Optimized basis set for Er3+ without g (+ more diffuse exponents optimized on ErO 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


Er_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

268 11
INPUT
40. 0 1 1 1 1 1
29.798592 800.952876 0
18.114237 262.019869 0
11.369587 80.1705520 0
21.821233 -42.336285 0
26.250735 -32.185278 0
0 1 5 8.0 1.0
 376.6111262730 0.00972713392953 0.0207009685046
 99.36162081530 -0.0375289837982 0.0585287398925
 35.42617410830 0.51343428996800 0.1450958570930
 17.14333223180 -1.4655218292200 -0.600928404922
 5.982766832440 0.52374031321400 -1.411303990790
0 1 3 8.0 1.0
 12.83617900590 -0.1147488340390 0.0384162968937
 5.939172796150 0.51674365024700 0.5494554373570
 2.899503366100 0.94153103166300 0.2395736960340
0 1 2 0.0 1.0
 4.073470653530 0.61934558258600 0.3075314194720
 1.014886468870 0.88076620141700 1.0125341035300
0 1 1 0.0 1.0
 0.392846610364 1.00000000000000 1.0000000000000
0 3 6 10.0 1.0
 156.8282478460 0.00957525870298
 47.62971181980 0.04838827623500
 18.89741686630 0.09040113605510
 8.577161340290 0.16661216947700
 5.793501220040 0.20674960863200
 3.111573886050 0.31514268886000
0 3 1 0.0 1.0
 1.275339877060 1.00000000000000
0 4 4 11.0 1.0
 104.7777988030 0.00766638331283
 37.79235863920 0.06351067749420
 15.97505064890 0.17642358619100
 6.842028966790 0.25889101253000
0 4 3 0.0 1.0
 3.125971067670 0.39699831470500
 1.698411187370 0.24448202929600
 0.865332377466 0.20702883722200
0 4 1 0.0 1.0
 0.399060182216 1.00000000000000
0 5 1 0.0 1.0
 0.900000000000 1.00000000000000
0 5 1 0.0 1.0
 0.300000000000 1.00000000000000


Optimized basis set for Er3+ with g (+ more diffuse exponents optimized on ErO 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