Dysprosium Basis-Sets:


Dy_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

266 10

INPUT

38. 0 1 1 1 1 1

26.429586 705.671221 0

17.317034 254.866989 0

12.913599 95.0451870 0

24.907878 -54.574093 0

24.148753 -29.828277 0

0 1 5 8.0 1.0

 19725.88693960 0.000770588341552 -5.84886175439e-06

 9849.723140100 0.000291155480031 -2.45824963149e-05

 3068.712738620 0.005431108692870 -0.000211334004509

 790.2259351950 0.018227814818200 -0.002330576313100

 220.4646091840 0.029020356985500 -0.011580015164900

0 1 4 8.0 1.0

 84.46091939140 -0.02643362107480 0.0222850868972000

 32.17455468750 0.334075711217000 0.0851029099180000

 15.34425170620 -0.98006855640500 -0.421609821742000

 5.046511516990 0.429048230639000 0.0362306796873000

0 1 3 0.0 1.0

 8.620477159500 0.034665468999000 0.2227383203590000

 4.610232017910 0.544988330590000 0.5113872692020000

 2.408404861470 0.894831681120000 0.3649818569070000

0 1 2 0.0 1.0

 1.881925642880 0.083460819211000 0.5702762129260000

 0.750887732402 1.725105964930000 2.0584648432800000

0 1 1 0.0 1.0

 0.299419630473 1.000000000000000 1.0000000000000000

0 3 7 10.0 1.0

 292.7915986800 0.001570226903460

 92.99180912890 0.010884833354900

 35.22337551260 0.038721867572300

 13.09689945360 0.085847357970500

 6.782015447680 0.262948237872000

 4.024234126760 0.239068095305000

 2.360289017780 0.223752902065000

0 3 1 0.0 1.0

 1.098566076744 1.000000000000000

0 4 4 9.0 1.0

 97.58354477850 0.008452317085410

 35.75813115930 0.066109919415100

 15.08641165960 0.174313481093000

 6.529798378910 0.263185439413000

0 4 3 0.0 1.0

 3.022405244400 0.398135134584000

 1.652295173780 0.253845831194000

 0.849703119298 0.216016938972000

0 4 1 0.0 1.0

 0.415560385779 1.000000000000000





Optimized basis set for Dy3+ without g (+ more diffuse exponents optimized on DyO cubic peridodic structure)



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




Dy_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

266 12

INPUT

38. 0 1 1 1 1 1

26.429586 705.671221 0

17.317034 254.866989 0

12.913599 95.0451870 0

24.907878 -54.574093 0

24.148753 -29.828277 0

0 1 5 8.0 1.0

 19725.88693960 0.000770588341552 -5.84886175439e-06

 9849.723140100 0.000291155480031 -2.45824963149e-05

 3068.712738620 0.005431108692870 -0.000211334004509

 790.2259351950 0.018227814818200 -0.002330576313100

 220.4646091840 0.029020356985500 -0.011580015164900

0 1 4 8.0 1.0

 84.46091939140 -0.02643362107480 0.0222850868972000

 32.17455468750 0.334075711217000 0.0851029099180000

 15.34425170620 -0.98006855640500 -0.421609821742000

 5.046511516990 0.429048230639000 0.0362306796873000

0 1 3 0.0 1.0

 8.620477159500 0.034665468999000 0.2227383203590000

 4.610232017910 0.544988330590000 0.5113872692020000

 2.408404861470 0.894831681120000 0.3649818569070000

0 1 2 0.0 1.0

 1.881925642880 0.083460819211000 0.5702762129260000

 0.750887732402 1.725105964930000 2.0584648432800000

0 1 1 0.0 1.0

 0.299419630473 1.000000000000000 1.0000000000000000

0 3 7 10.0 1.0

 292.7915986800 0.001570226903460

 92.99180912890 0.010884833354900

 35.22337551260 0.038721867572300

 13.09689945360 0.085847357970500

 6.782015447680 0.262948237872000

 4.024234126760 0.239068095305000

 2.360289017780 0.223752902065000

0 3 1 0.0 1.0

 1.098566076744 1.000000000000000

0 4 4 9.0 1.0

 97.58354477850 0.008452317085410

 35.75813115930 0.066109919415100

 15.08641165960 0.174313481093000

 6.529798378910 0.263185439413000

0 4 3 0.0 1.0

 3.022405244400 0.398135134584000

 1.652295173780 0.253845831194000

 0.849703119298 0.216016938972000

0 4 1 0.0 1.0

 0.415560385779 1.000000000000000

0 5 1 0.0 1.0

 0.900000000000 1.000000000000000

0 5 1 0.0 1.0

 0.300000000000 1.000000000000000





Optimized basis set for Dy3+ with g (+ more diffuse exponents optimized on DyO cubic peridodic structure)



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




Dy_pob_TZVP_rev2

266 17

INPUT

38. 0 1 1 1 1 1

26.429586 705.671221 0

17.317034 254.866989 0

12.913599 95.045187  0

24.907878 -54.574093 0

24.148753 -29.828277 0

0 0 5 2.0 1.0

      72672.9820000      0.00014500000

      10989.4670000      0.00108100000

      2527.11750000      0.00506100000

      721.010200000      0.01472700000

      226.918200000      0.02202900000

0 0 3 2.0 1.0  

      32.0577770784     -0.16791151350

      13.4678153474      0.74014202970

      5.65797340800     -0.65114936800

0 0 1 2.0 1.0  

      2.37697520050      1.00000000000

0 0 1 0.0 1.0  

      0.99859272860      1.00000000000

0 0 1 0.0 1.0  

      0.41951949580      1.00000000000

0 2 6 6.0 1.0  

      1496.74063750     -0.00035252190

      336.672248580     -0.00278029370

      95.1077974360     -0.00972719980

      26.1739833510     -0.07597521370

      16.5741987940      0.24438375030

      3.75897764320     -0.26379918980

0 2 3 6.0 1.0  

      10.9710729194      0.64060565340

      5.26655816040      0.61865241710

      2.52816065120      0.45485556350

0 2 1 0.0 1.0  

      1.21361923360      1.00000000000

0 2 1 0.0 1.0  

      0.58258625440      1.00000000000

0 2 1 0.0 1.0  

      0.27966493470      1.00000000000

0 3 6 10.0 1.0  

      410.830700000      0.00084900000

      123.835500000      0.00693700000

      47.0131000000      0.02853300000

      20.2989000000      0.05034200000

      8.01380000000      0.30163300000

      4.08550000000      0.44817800000

0 3 1 0.0 1.0  

      1.88889686490      1.00000000000

0 3 1 0.0 1.0  

      0.58832356040      1.00000000000

0 3 1 0.0 1.0  

      0.18928620250      1.00000000000

0 4 5 10.0 1.0  

      128.966600000      0.00458800000

      46.7861000000      0.04356300000

      21.0021000000      0.14488000000

      9.57730000000      0.27243000000

      4.37160000000      0.35365200000

0 4 1 0.0 1.0  

      1.80306563680      1.00000000000

0 4 1 0.0 1.0  

      0.55801013520      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