This database collects all the computations reported in the paper.
This database contains three main folders: CT-analysis, QDYN and dihedral.

CT-analysis contains two subfolders: GEO-OPT and SA-CASSCF.
The GEO-OPT folder contains three subfolders for the three studied systems: BDT-TDO, fluorene-TDO and EDOT-TDO.
	In the BDT-TDO subfolder are found the DFT geometry optimizations of the GS singlet (GS), GS quintuplet (Q) and lowest excited singlet (S1).
		Each folder contains the 8 substituted derivatives: geo, geoAOH, geoA2OH, geoACN, geoA2CN, geoDOH, geoDOH_ACN, geoDOH_A2CN.
		The chemical structure of the substituted derivatives is shown in Figure 2 of the paper.
	For fluorene-TDO and EDOT-TDO only the GS geometry was evaluated.
	These computations were done with Gaussian09.
The SA-CASSCF folder contains three subfolders for the three studied systems: BDT-TDO, fluorene-TDO and EDOT-TDO.
	In the BDT-TDO subfolder are found three subfolders corresponding to the GS, Q and S1 geometries.
	In the fluorene-TDO and EDOT-TDO folders only the GS geometry was considered.
	For each geometry and system, the subfolder contains the input and output of: 
		scf: gives the HF orbitals.
                cas1: gives the 10 lowest singlet states with SA10-CASSCF(12,12).
		pt2: gives the CASPT2 energy of these states.
		rassi: computes the transition densities for the Theodore analysis.
		All these computations were done with openMOLCAS. 
		dens_ana.in file: Theodore input.
		OmFrag.txt and ehFrag.txt files: Theodore outputs. 
		geom.xyz: geometry of the system.

QDYN contains 6 subfolders: BDT-DPP, BDT-TDO-1, BDT-TDO-2, BDT-TDO-4, BDT-TDO-6, phenylene-DPP.
	Each for the 6 studied systems with quantum dynamics.
	In each folder there are 3 subfolders:
		VNM contains the vibrational normal modes (DFT frequencies with Gaussian09).
		SA-CASSCF contains 3 subfolders
			GS: contains the SA-CASSCF orbitals and diabatization at the GS geometry.
			003: contains the SA-CASSCF and diabatization at displaced geometries along all normal modes at:
				positive: Q=0.03
				negative: Q=-0.03
			scan: contains the SA-CASSCF and diabatization for 10 selected normal modes at:
				m15: Q=-1.5
				m1: Q=-1.0
				m05: Q=-0.5
				0.5: Q=0.5
				1: Q=1.0
				15: Q=1.5
			All these computations were done with GAMESS.
		MCTDH collects the wavepacket propagations and contain:
			MCTDH input: im_14_l.inp
			Hamiltonian: im_14_l.op
			MCTDH output: output
		In some cases, subfolders are provided including dynamics with modifications in the Hamiltonian as:
			no-direct: the interstate coupling between the S1 and TT state is neglected.
			no-CT3: a specific excited state (as CT3) is removed.
			mod1, mod2: the energy of an excited state has been manually modified.

The dihedral folder contains four subfolders collecting the computations of the study of the dihedral angle in 4 systems: 
BDT-DPP, BDT-TDO-1, BDT-TDO-8, phenylene-DPP
	For each system the folder contains two subfolders: DFT and SA-CASSCF.
		DFT contains the optimization of the structure at 10 contrained dihedrals between 0 and 180 degrees.
		SA-CASSCF contains 10 subfolders for each dihedral with the input and output of:
                	scf: gives the HF orbitals.
                	cas1: gives the 10 lowest singlet states with SA10-CASSCF(12,12).
                	pt2: gives the CASPT2 energy of these states.
                	rassi: computes the transition densities for the Theodore analysis.
                	All these computations were done with openMOLCAS.
                	dens_ana.in file: Theodore input.
                	OmFrag.txt and ehFrag.txt files: Theodore outputs.
                	geom.xyz: geometry of the system.