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