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We present a detailed comparison of the S0, S1 (n -> \pi*) and S2 (\pi ->\pi*) potential energy surfaces (PESs) of the prototypical molecular switchazobenzene as obtained by Delta-self-consistent-field (Delta-SCF)Density-Functional Theory (DFT), time-dependent DFT (TD-DFT) and approximateCoupled Cluster Singles and Doubles (RI-CC2). All three methods unanimouslyagree in terms of the PES topologies, which are furthermore fully consistentwith existing experimental data concerning the photo-isomerization mechanism.In particular, sum-method corrected Delta-SCF and TD-DFT yield very similarresults for S1 and S2, when based on the same ground-state exchange-correlation(xc) functional. While these techniques yield the correct PES topology alreadyon the level of semi-local xc functionals, reliable absolute excitationenergies as compared to RI-CC2 or experiment require an xc treatment on thelevel of long-range corrected hybrids. Nevertheless, particularly therobustness of Delta-SCF with respect to state crossings as well as itsnumerical efficiency suggest this approach as a promising route to dynamicalstudies of larger azobenzene-containing systems.

Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching