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
268 17
INPUT
40. 0 1 1 1 1 1
29.798592 800.952876 0
18.114237 262.019869 0
11.369587 80.170552 0
21.821233 -42.336285 0
26.250735 -32.185278 0
0 0 5 2.0 1.0
89904.8350000 0.00006300000
13532.8740000 0.00047300000
3087.30420000 0.00225400000
870.187600000 0.00670600000
263.426200000 0.01088200000
0 0 3 2.0 1.0
36.2009203158 -0.14508269740
14.8758694867 0.72006715440
6.11286926000 -0.67856783300
0 0 1 2.0 1.0
2.51193186550 1.00000000000
0 0 1 0.0 1.0
1.03221603940 1.00000000000
0 0 1 0.0 1.0
0.42416355580 1.00000000000
0 2 6 6.0 1.0
1313.71920000 -0.00085085700
317.626340000 -0.00563321210
100.720620000 -0.01592806000
31.0854120000 -0.05626793600
16.7012420000 0.23405579000
4.45446110000 -0.30821909000
0 2 3 6.0 1.0
11.3394997013 0.57443728390
5.33652156360 0.55695345610
2.51143905370 0.59985386110
0 2 1 0.0 1.0
1.18191710560 1.00000000000
0 2 1 0.0 1.0
0.55622613750 1.00000000000
0 2 1 0.0 1.0
0.26176752550 1.00000000000
0 3 6 10.0 1.0
456.000800000 0.00141800000
138.152300000 0.01158600000
53.2044000000 0.04684900000
22.6815000000 0.10408300000
8.99710000000 0.28843400000
4.42980000000 0.44983300000
0 3 1 0.0 1.0
1.77070870000 1.00000000000
0 3 1 0.0 1.0
0.54158030000 1.00000000000
0 3 1 0.0 1.0
0.16564510000 1.00000000000
0 4 5 12.0 1.0
137.957500000 0.00521800000
49.6732000000 0.04804700000
22.2754000000 0.16363400000
10.2123000000 0.28948300000
4.65890000000 0.35374200000
0 4 1 0.0 1.0
1.84934804000 1.00000000000
0 4 1 0.0 1.0
0.55248951000 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