The Mulliken (M) and Löwdin (L) charge populations of the Yb atomic orbitals in YbIII(CH(SiMe3)2)3 from different calculation methods.
| s Populations | p Populations | d Populations | f excessd | |
|---|---|---|---|---|
| SF-CASSCF (M)a | 0.50(6s + 7s) | 1.52(6p + 7p) | 1.22(5d + 6d) | 0.02 |
| SF-CASSCF (M)b | 0.48(6s + 7s) | 0.76(6p + 7p) | 1.13(5d + 6d) | 0.14 |
| SF-CASSCF (L)b | 0.19(6s + 7s) | 0.60(6p + 7p) | 1.87(5d + 6d) | 0.52 |
| ZORA-DFT(PBE0) (M)c | 0.72(6s + 7s) | 1.06(6p + 7p) | 1.84(5d + 6d) | 0.18 |
| ZORA-DFT(PBE0) (L)c | 0.32(6s + 7s) | 0.77(6p + 7p) | 2.28(5d + 6d) | 0.60 |
a
Basis set: ANO-RCC-TZVP(Yb, Si and Ca) + ANO-RCC-DZP (C,H) in MOLCAS.
b
Basis set: SARC-DKH-TZVP(Yb) and IGLO-III (rest) in ORCA.
c
Basis set: SARC-ZORA-TZVP(Yb) and TZVP (rest) in ORCA.
d
Excess of combined 4f + 5f orbital occupations than the formal 4f electron number.