Samarium Basis-Sets:
Sm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
262 10 INPUT 34. 0 1 1 1 1 1 22.344471 572.985332 0 16.694590 272.359145 0 13.727705 115.293900 0 24.059092 -51.108392 0 20.197249 -25.421885 0 0 1 5 8.0 1.0 10884.87474960 0.000817771648517 -8.33431983033e-06 5442.437374880 0.002197538965500 -3.60550559871e-05 1088.487474960 0.013133576191200 -0.000729977811070 676.4290686100 0.005232208980740 -2.12864331081e-05 220.4002287760 0.035427022963000 -0.007252129949110 0 1 4 8.0 1.0 53.75745908040 -0.05171819512540 0.0097080887326000 28.96025241060 0.359184617980000 0.0805775700966000 13.82861574890 -0.82636851490800 -0.574238143815000 6.843486444010 -0.03387595569550 -0.212855017270000 0 1 3 0.0 1.0 8.901444749410 -0.22648501020200 0.1708437096820000 4.534150473210 0.873256051550000 0.5364196466290000 2.170504431550 0.722154409806000 0.3601896715580000 0 1 2 0.0 1.0 1.468267328430 -0.01936038647190 0.0975907964193000 0.680291570364 0.145581292126000 0.4981434321860000 0 1 1 0.0 1.0 0.278188843743 1.000000000000000 1.0000000000000000 0 3 7 10.0 1.0 209.0009667560 0.000579024819072 85.74989113330 0.002254336006330 36.82341382080 0.008431630575120 8.994848684750 0.047144309224000 5.753043537320 0.153269810365000 3.108488435020 0.185495288887000 1.694396174720 0.097866894785400 0 3 1 0.0 1.0 0.848348417616 1.000000000000000 0 4 4 5.0 1.0 87.85248449120 0.006745019047450 32.97117789620 0.054055277098600 14.02689606320 0.157210862980000 6.173167471640 0.265287164085000 0 4 3 0.0 1.0 2.916483745140 0.390561516862000 1.486427468260 0.318529113766000 0.701550900590 0.217444961309000 0 4 1 0.0 1.0 0.347600794657 1.000000000000000 Optimized basis set for Sm3+ without g (+ more diffuse exponents optimized on SmO 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
Sm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
262 12 INPUT 34. 0 1 1 1 1 1 22.344471 572.985332 0 16.694590 272.359145 0 13.727705 115.293900 0 24.059092 -51.108392 0 20.197249 -25.421885 0 0 1 5 8.0 1.0 10884.87474960 0.000817771648517 -8.33431983033e-06 5442.437374880 0.002197538965500 -3.60550559871e-05 1088.487474960 0.013133576191200 -0.000729977811070 676.4290686100 0.005232208980740 -2.12864331081e-05 220.4002287760 0.035427022963000 -0.007252129949110 0 1 4 8.0 1.0 53.75745908040 -0.05171819512540 0.0097080887326000 28.96025241060 0.359184617980000 0.0805775700966000 13.82861574890 -0.82636851490800 -0.574238143815000 6.843486444010 -0.03387595569550 -0.212855017270000 0 1 3 0.0 1.0 8.901444749410 -0.22648501020200 0.1708437096820000 4.534150473210 0.873256051550000 0.5364196466290000 2.170504431550 0.722154409806000 0.3601896715580000 0 1 2 0.0 1.0 1.468267328430 -0.01936038647190 0.0975907964193000 0.680291570364 0.145581292126000 0.4981434321860000 0 1 1 0.0 1.0 0.278188843743 1.000000000000000 1.0000000000000000 0 3 7 10.0 1.0 209.0009667560 0.000579024819072 85.74989113330 0.002254336006330 36.82341382080 0.008431630575120 8.994848684750 0.047144309224000 5.753043537320 0.153269810365000 3.108488435020 0.185495288887000 1.694396174720 0.097866894785400 0 3 1 0.0 1.0 0.848348417616 1.000000000000000 0 4 4 5.0 1.0 87.85248449120 0.006745019047450 32.97117789620 0.054055277098600 14.02689606320 0.157210862980000 6.173167471640 0.265287164085000 0 4 3 0.0 1.0 2.916483745140 0.390561516862000 1.486427468260 0.318529113766000 0.701550900590 0.217444961309000 0 4 1 0.0 1.0 0.347600794657 1.000000000000000 0 5 1 0.0 1.0 0.900000000000 1.000000000000000 0 5 1 0.0 1.0 0.300000000000 1.000000000000000 Optimized basis set for Sm3+ with g (+ more diffuse exponents optimized on SmO 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
262 17
INPUT
34. 0 1 1 1 1 1
22.344471 572.985332 0
16.694590 272.359145 0
13.727705 115.293900 0
24.059092 -51.108392 0
20.197249 -25.421885 0
0 0 5 2.0 1.0
70078.1710000 0.00009700000
10598.3840000 0.00073000000
2413.86600000 0.00352300000
677.403100000 0.01087300000
208.507300000 0.01782400000
0 0 3 2.0 1.0
26.9219000484 -0.16138909310
11.4520098392 0.74191766670
4.87144403340 -0.65077779350
0 0 1 2.0 1.0
2.07220979580 1.00000000000
0 0 1 0.0 1.0
0.88147444750 1.00000000000
0 0 1 0.0 1.0
0.37496068360 1.00000000000
0 2 6 6.0 1.0
1545.81729510 -0.00014093760
358.330975270 -0.00104975820
105.410950060 -0.00380470090
24.3236928190 -0.07575838500
15.3300167860 0.24471563000
3.27770302870 -0.25977821000
0 2 3 6.0 1.0
7.31216467140 0.52064904280
3.64232449680 0.69746092260
1.81430921440 0.49241530810
0 2 1 0.0 1.0
0.90374098410 1.00000000000
0 2 1 0.0 1.0
0.45017010330 1.00000000000
0 2 1 0.0 1.0
0.22423805650 1.00000000000
0 3 6 10.0 1.0
398.015400000 0.00043300000
115.546600000 0.00385200000
41.8937000000 0.01732400000
20.7743000000 0.00574300000
7.53040000000 0.25998300000
4.04540000000 0.43147800000
0 3 1 0.0 1.0
1.81502380000 1.00000000000
0 3 1 0.0 1.0
0.59317250000 1.00000000000
0 3 1 0.0 1.0
0.16400040000 1.00000000000
0 4 5 6.0 1.0
127.186300000 0.00305000000
45.9396000000 0.03114500000
20.6234000000 0.11362400000
9.38550000000 0.24012800000
4.27900000000 0.34765200000
0 4 1 0.0 1.0
1.67973379000 1.00000000000
0 4 1 0.0 1.0
0.50638403000 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