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