Lutetium Basis-Sets:
Lu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
271 9 INPUT 43. 0 1 1 1 1 1 35.162097 989.995584 0 19.464402 278.865652 0 10.006865 71.0091780 0 23.517932 -47.405890 0 29.412238 -35.557146 0 0 1 5 8.0 1.0 439.8390355250 0.00680472990660 0.0422466751158 110.4984796020 -0.0446336640589 0.1316698194080 42.33038166910 0.49091107188800 0.1894704763670 19.72549255510 -0.8523681074640 -0.971116169256 11.59213205030 -0.8232888252570 -2.891066747620 0 1 3 8.0 1.0 17.68686511200 -0.3363103034730 0.1157792571330 9.119458315470 0.77955588461000 0.4765814304770 3.545805215460 0.68702907762800 0.3062673141050 0 1 2 0.0 1.0 2.955817533140 -0.3976746328720 0.2147711325470 1.022594906850 1.24478088056000 0.9541201732640 0 1 1 0.0 1.0 0.396456895637 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 232.8706296890 0.00517561606547 106.4218686740 0.01947857043410 40.84386172660 0.08540496016560 15.61574991380 0.15451523351500 6.682833574610 0.27315711440600 3.325775395300 0.27180557177100 0 3 1 0.0 1.0 1.388689481122 1.00000000000000 0 4 4 14.0 1.0 116.9849375030 0.00852149754834 41.62607135790 0.06939866431530 17.69128068630 0.18249746137200 7.634050106190 0.25967401674100 0 4 3 0.0 1.0 3.464599629270 0.33805952413500 2.072551263780 0.15107557723800 1.136363990290 0.21047344510100 0 4 1 0.0 1.0 0.469631969786 1.00000000000000 Optimized basis set for Lu3+ without g (+ more diffuse exponents optimized on LuO 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
Lu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
271 11 INPUT 43. 0 1 1 1 1 1 35.162097 989.995584 0 19.464402 278.865652 0 10.006865 71.0091780 0 23.517932 -47.405890 0 29.412238 -35.557146 0 0 1 5 8.0 1.0 439.8390355250 0.00680472990660 0.0422466751158 110.4984796020 -0.0446336640589 0.1316698194080 42.33038166910 0.49091107188800 0.1894704763670 19.72549255510 -0.8523681074640 -0.971116169256 11.59213205030 -0.8232888252570 -2.891066747620 0 1 3 8.0 1.0 17.68686511200 -0.3363103034730 0.1157792571330 9.119458315470 0.77955588461000 0.4765814304770 3.545805215460 0.68702907762800 0.3062673141050 0 1 2 0.0 1.0 2.955817533140 -0.3976746328720 0.2147711325470 1.022594906850 1.24478088056000 0.9541201732640 0 1 1 0.0 1.0 0.396456895637 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 232.8706296890 0.00517561606547 106.4218686740 0.01947857043410 40.84386172660 0.08540496016560 15.61574991380 0.15451523351500 6.682833574610 0.27315711440600 3.325775395300 0.27180557177100 0 3 1 0.0 1.0 1.388689481122 1.00000000000000 0 4 4 14.0 1.0 116.9849375030 0.00852149754834 41.62607135790 0.06939866431530 17.69128068630 0.18249746137200 7.634050106190 0.25967401674100 0 4 3 0.0 1.0 3.464599629270 0.33805952413500 2.072551263780 0.15107557723800 1.136363990290 0.21047344510100 0 4 1 0.0 1.0 0.469631969786 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 Lu3+ with g (+ more diffuse exponents optimized on LuO 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
271 17
INPUT
43. 0 1 1 1 1 1
35.162097 989.995584 0
19.464402 278.865652 0
10.006865 71.009178 0
23.517932 -47.405890 0
29.412238 -35.557146 0
0 0 5 2.0 1.0
95169.7670000 0.00002200000
15488.4030000 0.00014500000
3776.23350000 0.00065100000
1079.05010000 0.00203800000
268.953800000 0.00512700000
0 0 3 2.0 1.0
40.0851115671 -0.14243705220
16.7447894751 0.71793451110
6.99481587070 -0.68138221580
0 0 1 2.0 1.0
2.92195068420 1.00000000000
0 0 1 0.0 1.0
1.22058907040 1.00000000000
0 0 1 0.0 1.0
0.50987776310 1.00000000000
0 2 6 6.0 1.0
1500.53173130 -0.00101925700
382.397489370 -0.00594762120
132.999696280 -0.01626516090
46.1100324190 -0.03562384580
15.5835290110 0.23709171070
5.78566770220 -0.30670977840
0 2 3 6.0 1.0
13.2093801641 0.56044904210
6.34919554450 0.40061288820
3.05179225380 0.72484907740
0 2 1 0.0 1.0
1.46686866000 1.00000000000
0 2 1 0.0 1.0
0.70506230000 1.00000000000
0 2 1 0.0 1.0
0.33889390400 1.00000000000
0 3 6 10.0 1.0
484.527500000 0.00228600000
146.665500000 0.01862900000
56.3779000000 0.07408800000
23.6711000000 0.16155400000
9.44010000000 0.30809100000
4.37120000000 0.44833400000
0 3 1 1.0 1.0
1.86574235150 1.00000000000
0 3 1 0.0 1.0
0.63238834800 1.00000000000
0 3 1 0.0 1.0
0.16434632830 1.00000000000
0 4 5 14.0 1.0
175.155900000 0.00410200000
62.8909000000 0.03908600000
28.3624000000 0.14704400000
13.2478000000 0.27109200000
6.14400000000 0.34566500000
0 4 1 0.0 1.0
2.52027411000 1.00000000000
0 4 1 0.0 1.0
0.81050133000 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