Data Related to: Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides

1) The "Data_for_Figure_5" folder contains all data and the Python script (gen_figure.py) necessary to generate the spectra shown in Figure 5. 2) The "Data_for_Figure_6" folder contains all data and the Python script (gen_figure.py) necessary to generate the spectra shown in Figure 6. 3) The "Geometry" folder contains all the geometrical structures used in the article, provided in XYZ format. 4) The folder "PbCl2_32GBL_calculation/Dyall2vdz" provides an example calculation for the PbCl2(32GBL) system using the dyall.2vdz basis set. The three subdirectories (Dir_X_weak_F_Gen2v1, Dir_Y_weak_F_Gen2v1 and Dir_Z_weak_F_Gen2v1) contain the submission scripts to run the calculation on the PbCl2(32GBL) system by applying the perturbation field along the three Cartesian axes, respectively. These files are:-"script.pbs": The submission script. The final result is the induced dipole moment reported as a function of time (dipole.txt).-"extract_spectra.sh": This script performs the Fourier transform using the Padé method, saving the output to "ftoutput.txt."The total isotropic spectrum is obtained using the Python script "gen_total_spectra.py" and is stored in the file "total_DKS_spectrumPbCl2+32GBL.txt".~