Benchmarking the Photophysics of a Rigid Square-planar Ni(II) Complex using GASSCF, MC-PDFT and TDDFT SI

The data set contains the DFT optimised S0 and T1 geometries in xyz format of [Ni(td)(mn)] (td=1,3-bis(3′-butylimidazolyl-1′-yl)benzene; md=3,3'',5,5''-tetra-tert-butyl-2'-isocyano-5'-methyl-1,1':3',1''-terphenyl). In case of the multiconfigurational calculation the input files for the RASSCF, GASSCF and MC-PDFT calculations as well as the respective wavefunction (H5 file) within the S0 geometry. Additionally, charge-density-differences (CDDs) cube files are provided for each functional (TPSSh, B3LYP, MN15 and B3LYP with 10% and 35% Hartree-Fock exchange) for singlet-to-singlet, singlet-to-triplet and triplet-to-triplet transitions in the TDDFT scheme. Here, the directories are noted in the following scheme: ESM_GSM, where ESM and GSM are the excited state and ground state method. The T1 spin density is also provided as cube file.