Ytterbium Basis-Sets:
Yb_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
270 9 INPUT 42. 0 1 1 1 1 1 32.424484 891.013777 0 18.656232 264.036953 0 10.490222 73.923919 0 20.774183 -39.592173 0 28.431028 -34.638638 0 0 1 5 8.0 1.0 420.7020826670 0.00922626703500 0.0428945802991 107.0689065220 -0.0447299060224 0.1346802591620 41.33106978340 0.43121470634200 0.1737974977790 18.09005664130 -0.6811238473050 -1.188815611720 11.16573694990 -0.8446926957700 -2.146073815960 0 1 3 8.0 1.0 17.19798413050 -0.3493415046390 0.1380411267560 8.596531295940 0.76771963791700 0.4497375817230 3.406162730320 0.72067387543400 0.3174151004610 0 1 2 0.0 1.0 2.850087844780 -0.4254280597610 0.2459055909940 0.986550687871 1.16653908702000 0.9716217391840 0 1 1 0.0 1.0 0.381150388665 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 230.2834301950 0.00507255431848 90.73103733670 0.02191415090220 36.17283671720 0.07951680023970 13.87320796150 0.15256661022000 6.053030201910 0.30996630684800 2.909565915740 0.26257484989500 0 3 1 0.0 1.0 1.243554489021 1.00000000000000 0 4 4 13.0 1.0 113.7913460140 0.00802627880599 40.24763293980 0.06720616575460 17.25988131030 0.18312820263000 7.557512702290 0.26044197013500 0 4 3 0.0 1.0 3.461578927350 0.42771517286000 1.749449087200 0.27280388056700 0.890952457057 0.19225151738000 0 4 1 0.0 1.0 0.433323548163 1.00000000000000 Optimized basis set for Yb3+ without g (+ more diffuse exponents optimized on YbO 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
Yb_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
270 11 INPUT 42. 0 1 1 1 1 1 32.424484 891.013777 0 18.656232 264.036953 0 10.490222 73.923919 0 20.774183 -39.592173 0 28.431028 -34.638638 0 0 1 5 8.0 1.0 420.7020826670 0.00922626703500 0.0428945802991 107.0689065220 -0.0447299060224 0.1346802591620 41.33106978340 0.43121470634200 0.1737974977790 18.09005664130 -0.6811238473050 -1.188815611720 11.16573694990 -0.8446926957700 -2.146073815960 0 1 3 8.0 1.0 17.19798413050 -0.3493415046390 0.1380411267560 8.596531295940 0.76771963791700 0.4497375817230 3.406162730320 0.72067387543400 0.3174151004610 0 1 2 0.0 1.0 2.850087844780 -0.4254280597610 0.2459055909940 0.986550687871 1.16653908702000 0.9716217391840 0 1 1 0.0 1.0 0.381150388665 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 230.2834301950 0.00507255431848 90.73103733670 0.02191415090220 36.17283671720 0.07951680023970 13.87320796150 0.15256661022000 6.053030201910 0.30996630684800 2.909565915740 0.26257484989500 0 3 1 0.0 1.0 1.243554489021 1.00000000000000 0 4 4 13.0 1.0 113.7913460140 0.00802627880599 40.24763293980 0.06720616575460 17.25988131030 0.18312820263000 7.557512702290 0.26044197013500 0 4 3 0.0 1.0 3.461578927350 0.42771517286000 1.749449087200 0.27280388056700 0.890952457057 0.19225151738000 0 4 1 0.0 1.0 0.433323548163 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 set for Yb3+ with g (+ more diffuse exponents optimized on YbO 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
270 17
INPUT
42. 0 1 1 1 1 1
32.424484 891.013777 0
18.656232 264.036953 0
10.490222 73.923919 0
20.774183 -39.592173 0
28.431028 -34.638638 0
0 0 5 2.0 1.0
91972.9030000 0.00005100000
13787.3710000 0.00038600000
3123.61350000 0.00184400000
871.475400000 0.00535600000
250.463000000 0.00885900000
0 0 3 2.0 1.0
37.5794452871 -0.13936860690
15.6390190085 0.71173829990
6.50831627980 -0.68848019860
0 0 1 2.0 1.0
2.70849346590 1.00000000000
0 0 1 0.0 1.0
1.12716354580 1.00000000000
0 0 1 0.0 1.0
0.46907909320 1.00000000000
0 2 6 6.0 1.0
1497.55670000 -0.00101829340
375.041010000 -0.00609194010
128.697270000 -0.01707769300
45.2707590000 -0.03565550800
14.9069710000 0.23732226000
5.64508580000 -0.30559689000
0 2 3 6.0 1.0
12.9047213645 0.56892870090
6.08475319410 0.40516681020
2.86904462230 0.71565353990
0 2 1 0.0 1.0
1.35279390670 1.00000000000
0 2 1 0.0 1.0
0.63786088920 1.00000000000
0 2 1 0.0 1.0
0.30076016160 1.00000000000
0 3 6 10.0 1.0
469.760600000 0.00198400000
142.612800000 0.01601300000
55.1267000000 0.06315300000
23.4415000000 0.13780000000
9.49510000000 0.28549800000
4.57920000000 0.43830900000
0 3 1 0.0 1.0
1.81511277680 1.00000000000
0 3 1 0.0 1.0
0.56229521080 1.00000000000
0 3 1 0.0 1.0
0.16767265400 1.00000000000
0 4 5 14.0 1.0
142.029300000 0.00595700000
51.0862000000 0.05318000000
22.8741000000 0.17807600000
10.5025000000 0.30060000000
4.78720000000 0.35034200000
0 4 1 0.0 1.0
1.92998925000 1.00000000000
0 4 1 0.0 1.0
0.59540728000 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