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