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




Yb_pob_TZVP_rev2

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