Dataset for: Electronic states of diarylethene switch–gold nanocluster hybrids

This dataset provides the computational data supporting the manuscript "Electronic states of diarylethene switch–gold nanocluster hybrids". The GEOMS.xyz file contains the optimized geometries of all structures shown in Fig. 1, Fig. S5, and Fig. S6, together with the bare Au10, Au19, and Au20 clusters, in XYZ format. The FTDM.py script was used to calculate fraction-of-transition-density-matrix (FTDM) matrices from transition density matrices obtained with Multiwfn and atomic orbital overlap matrices obtained from Gaussian calculations. Gaussian input and output files for the TD-DFT calculations are also provided for the different methods and structures investigated in the manuscript. Gaussian input and output files for the SCF stability analyses are also provided for the different methods and structures investigated in the manuscript.