Fig. 2: Scalar relativistic AE UCCSD(T) errors for various Tb core approximations.
From: The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6
a Tb atomic gap errors. Various mean absolute deviation (MAD) metrics are used (see Supplementary Note 2 for details). b TbH3 and c TbO molecular binding energy discrepancies. The shaded region indicates the band of chemical accuracy. The dashed vertical line represents the equilibrium geometry. In TbH3, only the bond lengths are varied, while the H–Tb–H angles of 120° are kept constant. The Tb atomic energy reference is [Xe] 4f86s25d1 state.
