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