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