###########################
# 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_Yambov5.1.0_NCPP_PPA_lin_extra_MC.json
G0W0@PBE_LUMO_Yambov5.1.0_NCPP_PPA_lin_extra_MC.json
G0W0@PBE_HOMO_Yambov5.1.0_NCPP_MPA_lin_extra_MC.json
G0W0@PBE_LUMO_Yambov5.1.0_NCPP_MPA_lin_extra_MC.json
```


# GW100_PPA.aiida and GW100_MPA.aiida files:

We provided AiiDA compressed databases for both PPA (GW100.aiida) and MPA (MPA.aiida), which allow to access the full provenance and the data obtained in this work. Explanation on how to inspect the databases 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/method/system_name/Nb_G/' where:

- method is PPA or MPA;
- system_name is the formula of the molecule;
- 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/method/system_name/DFT/'.

# Structure files:

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.