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

The following data are collected here:

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- data_arylazopyrazoles.zip : 

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

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- additional_files_cluster_calculations.zip :

GEOMS_v2.xyz - updated file of geometries of the studied systems in the .xyz format (including the geometry of tetramer AB extracted from the PBE+D3(BJ) optimized crystal geometry)

ricc2_omp_* - TURBOMOLE output files

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- additional_files_periodic_calculations.zip :

partial charge densities, band structures, and crystal geometry optimization (periodic calculations)

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- large_outputs_cluster_calculations.zip :

*log, *fchk - Gaussian output files 

tdmat_S61.txt - Multiwfn output for TDM of state S61 of crystal-222

OM.dat - AO overlap matrix for crystal-222 (extracted from crystall_222.log)