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
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