Reference Energies for Intramolecular Charge-Transfer Excitations

In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series highly-accurate vertical transition energies for intramolecular charge-transfer occurring ($\pi$-conjugated) molecular compounds. To this end apply composite protocol consisting linear-response CCSDT excitation determined with Dunning's double-$\zeta$ basis set corrected by CC3/CCSDT-3 obtained corresponding triple-$\zeta$ basis. Further corrections (up \emph{aug}-cc-pVQZ) are at CCSD CC2 level. We report 30 17 These reference values then used benchmark wave function (CIS(D), SOPPA, RPA(D), EOM-MP2, CC2, CCSD, CCSD(T)(a)*, CCSDR(3), CCSDT-3, CC3, ADC(2), ADC(3), ADC(2.5)), Green's function-based Bethe-Salpeter equation (BSE) formalism performed on top partially self-consistent ev$GW$ scheme considering two different starting points (BSE/ev$GW$@HF BSE/ev$GW$@PBE0), TD-DFT combined several exchange-correlation functionals (B3LYP, PBE0, M06-2X, CAM-B3LYP, LC-$\omega$HPBE, $\omega$B97X, $\omega$B97X-D, M11).