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




Pr_pob_TZVP_rev2

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