Figure 3.

(a) Valence-bond diabatic (solid curves) and adiabatic (dashed curves) potential energy curves of LiH as a function of interatomic separation optimized by multistate density functional theory (MSDFT). The PBE0 density functional along with the aug-cc-pVTZ basis set (see Figure 1) is used in all calculations. (b) Diabatic potential energy curves obtained by the three-fold way diabatization approach. Adapted from Figure 5 of ref 40 with permission of the American Institute of Physics.