Structural optimizations, potential energy profile scans, and harmonic vibrational frequencies in the ground electronic state were obtained with the Møller-Plesset second order perturbation theory (MP2), while in excited-state calculations (i.e., structural optimizations, UV-Vis absorption properties calculations, and reaction-profiles scans) the second order algebraic diagrammatic construction method (ADC(2)) was used. Minimum-energy S 1 /S 0 conical intersection structures were optimized at the XMS-CASPT2 level of theory, and with use of the penalty functional method combined with ADC(2), as proposed by Levine et al. In additional, benchmark calculations we also employed the quasidegenerate n-electron valence state perturbation theory (QD-NEVPT) approach, and the spin-component scaled (SCS) variant of ADC . The active space in the multireference calculations consisted of 8 electrons in 6 orbitals, and the state averaging over two states with equal weights was performed. All calculations employed the Dunning correlation consistent double-zeta (cc-pVDZ) basis set. The structural optimizations and evaluation of the excited-state properties at the MP2, ADC(2), and SCS-ADC(2) level were performed with the TURBOMOLE V7.1 software, while the conicalintersection optimizations were run with the Bagel, and CIOpt suite of programs. The QD-NEVPT2 calculations were done with ORCA version 5.0.3. The charge-transfer (CT) properties, and the natural transition orbitals (NTO) were obtained with the TheoDORE 3.0 program. Nonadiabatic molecular dynamics simulations Quantum-classical nonadiabatic molecular dynamics (NAMD) simulations within the Tully surface hopping (TSH) approach were employed in the dynamic part of the study, with the electronic structure of the system treated at the ADC(2)/cc-pVDZ level. Two electronic states were explicitly included in the dynamics: S 2 and S 1 . Due to limitations of the single-reference ADC(2) method near the S 1 /S 0 intersection, no nonadiabatic couplings to the ground state were computed, and the dynamics was terminated when the energy difference between the currently-occupied and the ground electronic state dropped below 0.20 eV. Reaching this degeneracy threshold was taken as an indicator of internal conversion to S 0 . The ab initio on-the-fly NAMD simulations included 75 surface-hopping trajectories per each of the studied complexes. The simulations covered up to 300 fs of the dynamics, with 0.5 fs timestep set for the nuclear motion, for which the velocity Verlet algorithm was applied to solve Newton's equations. The electronic equations were solved with a 0.025 fs timestep, using interpolated energies and wavefunctions between consecutive nuclear configurations. The initial conditions were generated by sampling coordinates and momenta obtained from the zero-temperature Wigner distribution, with subsequent S 0 → S 2 photon absorption probability filtering. The decoherence correction of Grannucci and Persico was employed to account for the quantum decoherence effects. The dynamic simulations were performed with the Newton X software (Version 2.0), coupled to the Turbomole program for the electronic-structure evaluation.