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. 2022 Mar 17;126(12):2050–2060. doi: 10.1021/acs.jpca.2c01338

Figure 2.

Figure 2

Number of iterations required to achieve convergence up to 1 × 10–5Eh using deterministic imaginary-time propagation for the Γ(1/2) state of the manganese cluster in an (9,9) active space. Jf,1 was calculated using eq 4, Jf,2 was calculated using eq 5, and Jf,τ was calculated using the spread (EmaxE0), which was approximated from the spread of diagonal values of Ĥ.