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
259 17
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 0 5 2.0 1.0
66920.6810000 0.00000800000
10906.6250000 0.00005000000
2635.41470000 0.00024300000
713.905100000 0.00087600000
140.013900000 0.00417600000
0 0 3 2.0 1.0
23.7261140946 -0.14779287290
9.94966265420 0.72547279220
4.17243997640 -0.67219528000
0 0 1 2.0 1.0
1.74973322830 1.00000000000
0 0 1 0.0 1.0
0.73375923620 1.00000000000
0 0 1 0.0 1.0
0.30770554510 1.00000000000
0 2 6 6.0 1.0
1542.42775300 -0.00003913850
334.969076230 -0.00039055170
109.623432400 -0.00089406460
22.1830788620 -0.07060472680
13.6581632000 0.24747588570
3.03319537050 -0.25776259940
0 2 3 6.0 1.0
5.83188443090 0.59341785120
3.00721199580 0.60089569150
1.55066927240 0.53551808730
0 2 1 0.0 1.0
0.79960282010 1.00000000000
0 2 1 0.0 1.0
0.41231530240 1.00000000000
0 2 1 0.0 1.0
0.21261044140 1.00000000000
0 3 6 10.0 1.0
355.961500000 0.00019300000
107.141400000 0.00154500000
37.5562000000 0.00900400000
15.0859000000 -0.04729600000
7.38320000000 0.20233700000
3.97950000000 0.43537400000
0 3 1 0.0 1.0
1.75458793300 1.00000000000
0 3 1 0.0 1.0
0.52458323420 1.00000000000
0 3 1 0.0 1.0
0.15683885910 1.00000000000
0 4 5 3.0 1.0
124.508300000 0.00188500000
44.5837000000 0.02094900000
19.8731000000 0.08520800000
8.91020000000 0.20531200000
3.99770000000 0.33340300000
0 4 1 0.0 1.0
1.55538200000 1.00000000000
0 4 1 0.0 1.0
0.47556426000 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