Praseodymium Basis-Sets:


Pr_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

259 9
INPUT
31. 0 1 1 1 1 1
 20.766278 577.573122 0
 16.078448 295.785846 0
 14.705089 150.867055 0
 23.378969 -48.736766 0
 17.447138 -22.329488 0
0 1 5 8.0 1.0
 110.4449109300 0.00880585134112 0.002868404942420
 46.71225305680 -0.1133175746220 -0.00855830857342
 25.76989194170 0.56226688822500 0.074889437916400
 12.79337431370 -1.1040556682200 -0.36761889937300
 5.939124147590 0.14958697044400 -0.03002462675160
0 1 3 8.0 1.0
 7.683081774010 -0.2704261080270 0.209934205107000
 3.471076482240 0.89768565757000 0.670109070023000
 1.678993719740 0.51878186414600 0.326351576640000
0 1 2 0.0 1.0
 0.913150186314 0.14590275192500 0.418003795928000
 0.494437316673 1.08383205768000 0.794685684311000
0 1 1 0.0 1.0
 0.198703617396 1.00000000000000 1.000000000000000
0 3 6 10.0 1.0
 53.28167035080 0.00690457360026
 13.41692827380 -0.0530955904915
 7.446109825450 0.21153974026900
 4.049677208540 0.39521830878800
 2.233365982390 0.35147817061800
 1.201180442880 0.15683732811000
0 3 1 0.0 1.0
 0.513491791210 1.00000000000000
0 4 4 2.0 1.0
 84.77063919500 0.00535182879824
 31.65101588470 0.04526135610320
 13.76444936160 0.13880400108600
 6.224300363650 0.26656924937100
0 4 3 0.0 1.0
 2.901059523180 0.35002653000200
 1.357180203440 0.32418421422000
 0.605807021209 0.20624032548500
0 4 1 0.0 1.0
 0.296924056668 1.00000000000000


Optimized basis for Pr3+ in its hexagonal periodic structure Pr2O3

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


Pr_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

259 11
INPUT
31. 0 1 1 1 1 1
 20.766278 577.573122 0
 16.078448 295.785846 0
 14.705089 150.867055 0
 23.378969 -48.736766 0
 17.447138 -22.329488 0
0 1 5 8.0 1.0
 110.4449109300 0.00880585134112 0.002868404942420
 46.71225305680 -0.1133175746220 -0.00855830857342
 25.76989194170 0.56226688822500 0.074889437916400
 12.79337431370 -1.1040556682200 -0.36761889937300
 5.939124147590 0.14958697044400 -0.03002462675160
0 1 3 8.0 1.0
 7.683081774010 -0.2704261080270 0.209934205107000
 3.471076482240 0.89768565757000 0.670109070023000
 1.678993719740 0.51878186414600 0.326351576640000
0 1 2 0.0 1.0
 0.913150186314 0.14590275192500 0.418003795928000
 0.494437316673 1.08383205768000 0.794685684311000
0 1 1 0.0 1.0
 0.198703617396 1.00000000000000 1.000000000000000
0 3 6 10.0 1.0
 53.28167035080 0.00690457360026
 13.41692827380 -0.0530955904915
 7.446109825450 0.21153974026900
 4.049677208540 0.39521830878800
 2.233365982390 0.35147817061800
 1.201180442880 0.15683732811000
0 3 1 0.0 1.0
 0.513491791210 1.00000000000000
0 4 4 2.0 1.0
 84.77063919500 0.00535182879824
 31.65101588470 0.04526135610320
 13.76444936160 0.13880400108600
 6.224300363650 0.26656924937100
0 4 3 0.0 1.0
 2.901059523180 0.35002653000200
 1.357180203440 0.32418421422000
 0.605807021209 0.20624032548500
0 4 1 0.0 1.0
 0.296924056668 1.00000000000000
0 5 1 0.0 1.0
 0.900000000000 1.00000000000000
0 5 1 0.0 1.0
 0.300000000000 1.00000000000000

Optimized basis for Pr3+ in its hexagonal periodic structure Pr2O3

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