Figure 3.

Timings of (a, c) Coulomb and (b, d) exchange integral evaluations (a, b; eq 15) and their derivatives with respect to the nuclear coordinates (c, d; eq 16) of polyethine (III_n, solid line) and dialkylethene (IV_n, dashed line) with n = 1–100 calculated at the PBE0/def2-SVP level of theory on GPUs. For details on the calculations and the computational setup, see Sections 3.1 and 3.2.