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. 2021 Sep 27;54(20):3760–3771. doi: 10.1021/acs.accounts.1c00485

Figure 1.

Figure 1

(a, b) Schematics of the behaviors of wave packet dynamics and SH dynamics, respectively. (c, d) Construction of LVC potentials. Intrastate couplings κ and interstate couplings λ can be calculated via gradients and non-adiabatic couplings or wave function overlaps, respectively. Adapted from ref (21). CC BY 4.0.