########################### # README file for the entry ########################### We provided the values of the final extrapolated quasiparticle G0W0 HOMO and LUMO for each molecule. Fermi level is evaluated with respect to vacuum, and so: IP = - HOMO EA = - LUMO This informations are contained in the following JSON files: ``` G0W0@PBE_HOMO_Yambov5.0.0_NCPP_lin_extra_MC.json G0W0@PBE_LUMO_Yambov5.0.0_NCPP_lin_extra_MC.json ``` # GW100.aiida file: We provided an AiiDA compressed database, which allow to access the full provenance and the data obtained in this work. Explanation on how to extract the databass are contained in "README-AiiDA.txt". # The raw_input_output.tar.gz file: We provided the raw input and output yambo files for the simulations performed in this work, together with the quantum ESPRESSO inputs and outputs for what concerns the scf and nscf calculations. Yambo files are organized following the name of the systems, and then divided into sub-directories with respect to the value of the convergence parameters: 'raw_input_output/system_name/Nb_G/' where: - Nb is the number of empty states used; - G is the PW cutoff (in Ry) used for the screening matrix size; Raw files are: - aiida.in, the GW input file; - r-*, the output report file; - l-*, the output log file; - o-*, the output file with quasiparticle data; DFT inputs and outputs can be found in 'raw_input_output/system_name/DFT/'. # Structure file: We provided xsf structures for all the 100 molecule as used in these simulations (FCC cell, R=15 Angstrom) in the structures.tar.gz file.