Data set for "Molecular Excitons in Arylazopyrazole Aggregates: A Quantum Chemical Study"

The following data are collected here: GEOMS.xyz - geometries of the studied systems in the .xyz format spectra/ - folder with stick and broadened spectra calculated with different methods (using cluster approach); the subfolder names are self-explanatory; the "ef" files are stick spectra with the first column being the excitation energy (in eV) and the second column oscillator strength saveFTDM_all.py - python code to compute FTDM matrices from TDM matrices calculated with Multiwfn and the atomic orbital overlap matrix calculated with Gaussian (the example is for crystal-222) crystall_222.com - Gaussian input file for TD-wB97X-D calculations (for crystal-222) crystal_211_TD-PBE.com - Gaussian input file for TD-PBE calculations (for crystal-211) control_ADC2_dimer_A - TURBOMOLE control file for ADC(2) calculations (for dimer A) control_SCS-ADC2_dimer_A - TURBOMOLE control file for SCS-ADC(2) calculations (for dimer A) control_SOS-ADC2_dimer_A - TURBOMOLE control file for SOS-ADC(2) calculations (for dimer A) periodic_calculations/ - folder with VASP calculations spectra_periodic-calculations/ - folder with spectra obtained with VASP