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




Sm_pob_TZVP_rev2

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