Promethium Basis-Sets:
Pm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
261 9 INPUT 33. 0 1 1 1 1 1 21.942865 575.395749 0 16.555161 281.704514 0 13.960308 123.524737 0 24.033546 -50.741511 0 19.260245 -24.372510 0 0 1 5 8.0 1.0 123.62698434100 0.01244354576320 0.00669205948021 53.454991748500 -0.0975257610279 -0.0117467042514 28.812733988500 0.44642884248700 0.09286916736390 13.919352129700 -0.8802614336490 -0.4544575772730 5.4701524327000 0.07500320594390 -0.0810398719581 0 1 3 8.0 1.0 8.6285931420200 -0.3060699293290 0.14909576996100 4.0183671346600 0.92577667507000 0.59108735123300 1.9272622732300 0.62343374354100 0.31762408517300 0 1 2 0.0 1.0 1.2157437088900 -0.0114377181989 0.25872902930400 0.5931690065020 1.17039447976000 0.87280432287900 0 1 1 0.0 1.0 0.2346844905219 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 59.707216128900 0.00758045188884 20.097569583700 0.00345871917079 7.1883670836100 0.12263756813400 4.9182922113200 0.19577951427700 2.6315176986200 0.27900161995800 1.2545077737700 0.11127739908300 0 3 1 0.0 1.0 0.5107197087340 1.00000000000000 0 4 4 4.0 1.0 84.169273774100 0.00661210531053 32.050542905600 0.05188170250140 13.691377546800 0.15334116415200 6.0729005634700 0.26589376795600 0 4 3 0.0 1.0 2.8817515904400 0.37584318015900 1.4529973986000 0.31810610978900 0.6821835233700 0.21587158537900 0 4 1 0.0 1.0 0.3506599643630 1.00000000000000 Optimized basis for Pm3+ in its hexagonal periodic structure Pm2O3 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
Pm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
261 11 INPUT 33. 0 1 1 1 1 1 21.942865 575.395749 0 16.555161 281.704514 0 13.960308 123.524737 0 24.033546 -50.741511 0 19.260245 -24.372510 0 0 1 5 8.0 1.0 123.62698434100 0.01244354576320 0.00669205948021 53.454991748500 -0.0975257610279 -0.0117467042514 28.812733988500 0.44642884248700 0.09286916736390 13.919352129700 -0.8802614336490 -0.4544575772730 5.4701524327000 0.07500320594390 -0.0810398719581 0 1 3 8.0 1.0 8.6285931420200 -0.3060699293290 0.14909576996100 4.0183671346600 0.92577667507000 0.59108735123300 1.9272622732300 0.62343374354100 0.31762408517300 0 1 2 0.0 1.0 1.2157437088900 -0.0114377181989 0.25872902930400 0.5931690065020 1.17039447976000 0.87280432287900 0 1 1 0.0 1.0 0.2346844905219 1.00000000000000 1.00000000000000 0 3 6 10.0 1.0 59.707216128900 0.00758045188884 20.097569583700 0.00345871917079 7.1883670836100 0.12263756813400 4.9182922113200 0.19577951427700 2.6315176986200 0.27900161995800 1.2545077737700 0.11127739908300 0 3 1 0.0 1.0 0.5107197087340 1.00000000000000 0 4 4 4.0 1.0 84.169273774100 0.00661210531053 32.050542905600 0.05188170250140 13.691377546800 0.15334116415200 6.0729005634700 0.26589376795600 0 4 3 0.0 1.0 2.8817515904400 0.37584318015900 1.4529973986000 0.31810610978900 0.6821835233700 0.21587158537900 0 4 1 0.0 1.0 0.3506599643630 1.00000000000000 0 5 1 0.0 1.0 0.9000000000000 1.00000000000000 0 5 1 0.0 1.0 0.3000000000000 1.00000000000000 Optimized basis for Pm3+ in its hexagonal periodic structure Pm2O3 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
261 17
INPUT
33. 0 1 1 1 1 1
21.942865 575.395749 0
16.555161 281.704514 0
13.960308 123.524737 0
24.033546 -50.741511 0
19.260245 -24.372510 0
0 0 5 2.0 1.0
69642.7150000 0.00002900000
10512.9760000 0.00021700000
2302.55780000 0.00113600000
604.176200000 0.00368800000
155.762300000 0.00776300000
0 0 3 2.0 1.0
25.7667176639 -0.13745038340
10.7672119034 0.71055278120
4.49932559070 -0.69008849950
0 0 1 2.0 1.0
1.88014603520 1.00000000000
0 0 1 0.0 1.0
0.78566199370 1.00000000000
0 0 1 0.0 1.0
0.32830682130 1.00000000000
0 2 6 6.0 1.0
1541.87639650 -0.00009781370
336.040089620 -0.00078060180
106.566230430 -0.00230693770
23.8114479910 -0.07441477800
14.9085510390 0.24496395000
3.17491647100 -0.26347889000
0 2 3 6.0 1.0
6.86680894080 0.54699677310
3.42034081450 0.70340909000
1.70366343200 0.45388344570
0 2 1 0.0 1.0
0.84859060750 1.00000000000
0 2 1 0.0 1.0
0.42268091550 1.00000000000
0 2 1 0.0 1.0
0.21053633490 1.00000000000
0 3 6 10.0 1.0
341.806000000 0.00043500000
102.941800000 0.00342000000
38.2234000000 0.01499100000
16.1246000000 -0.01141300000
7.42430000000 0.24276300000
4.01770000000 0.43130900000
0 3 1 0.0 1.0
1.77220635430 1.00000000000
0 3 1 0.0 1.0
0.54644888310 1.00000000000
0 3 1 0.0 1.0
0.15949437470 1.00000000000
0 4 5 5.0 1.0
126.651600000 0.00261000000
45.6672000000 0.02733100000
20.4949000000 0.10293400000
9.31030000000 0.22727400000
4.23510000000 0.34313100000
0 4 1 0.0 1.0
1.65012912000 1.00000000000
0 4 1 0.0 1.0
0.49369858000 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