Fig. 10. Results of the numerical simulation of ASP of the C2v quasi-reaction pathway of Be + H2 → BeH2, using the diradical character as the indicator for selecting the initial wave function.
Background colors specify the regions of the initial wave function recommended from the criterion based on the diradical character y > 0.6. Sinusoidal and square functions were adopted as the scheduling functions with the |ΨHF〉 and |ΨBS〉, respectively, as the starting wave function. a Diradical characters calculated using Eq. 6. b Evolution time lengths. c The energy differences from the CASCI values. d The square overlaps with the CASCI wave functions.