This database constains all computations reported in the paper, organized in the following folders:

	Benchmark
	This folder contains the computations of the BDT-TDO and Phen-DPP trimers reported in Sections S1-S4 of ESI
	Each contain 3 folders corresponding to RAS-2SF (done with Qchem), RASPT2 (done with OpenMolcas) and SF-TDDFT (done with Qchem) computations
		BDT-TDO
		Extended benchmark is performed for BDT-TDO, for which basis-set and functional testing is done
			RAS-2SF
			5 basis set were tested for BDT-TDO
			SF-TDDFT
			6 basis set and 16 functionals were tested
			SF-TDDFT is performed with triplet unrestricted DFT (uDFT) reference giving access to singlet and triplet states (singlet-triplet folder)
			and with quintuplet uDFT as reference giving access to triplet and quituplet states (triplet-quintuplet folder)
			RASPT2
			Computations for singlet, triplet and quintuplet states is done, with RASSCF(22,2,2;9,4,7) active space
		Phen-DPP
		In this case, only one set of computations is done for each method
			RAS-2SF
			6-31g(d) basis set is used
			SF-TDDFT
			wb97X-D and 6-31g(d) basis set is used
			RASPT2
			The active space in this case is RASSCF(30,2,2;13,4,9)

The 2A-model, 4A-model and 5A-model folders contain the DFT geometry optmizations (done with Gaussian) and RAS-2SF (labelled RASCI) computations (performed with Qchem) 
for the truncated A-D-A (2A), A-D-A-D-A-D-A (4A), A-D-A-D-A-D-A-D-A (5A) models, of the 9 compounds:
	1-BDT-TDO
	2-BDTMe-TDO
	3-TT-TDO
	4-BDT-DPP
	5-BDTSo2-DPP
	6-BDTSo2-DPPMe
	7-Phen-DPP
	8-Naph-DPP
	9-TT-DPP

For the 2A-model and 4A-model, the GS singlet, the T1 minimum, the TT (quintuplet) and the intermediate (ts) geometries were optimized
Note that the ts geometry can be either a transition state or a minimum as explained in the main text
For the TT geometry, RASCI is performed

For the 5A-model, the TT (quintuplet) geometry and the 2T1 (quintuplet) geometry corresponding to the A-D-T-D-T-D-A-D-A and A-D-T-D-A-D-T-D-A
sequences, respectively, were computed.
For both geometries, RASCI was performed.
        Additional computations that can be found are:
	For BDT-TDO and BDT-DPP
		Optimization of the T1 and ts geometries
		RASCI performed for the ts geometries
        For BDT-TDO
                Evaluation of the spin density with PBE0 and wb97X-D functionals on the TT, 2T1 and ts geometries