Dataset related to paper J. Chem. Theory Comput. 15, 1905 (2019)
"Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set"
N. Colonna, N.L. Nguyen, A. Ferretti, and N. Marzari
https://doi.org/10.1021/acs.jctc.8b00976
Files:
IP.dat : list of all the Ionization Potentials at different levels of the theory.
map.txt : correspondence between the molecule index (from 1 to 100) and the
molecule name, formula and CAS number
Folders:
Dscf_PBE : delta-SCF calculations
KI : Koopmans-compliant functional KI calculations
KIPZ : Koopmans-compliant functional KIPZ calculations
PBE : PBE functional calculations
PZ-SIC : Perdew-Zunger SIC functional calculations
pert_KIPZ : Perturbative KIPZ on top of KI manifold calculations
Each folder contains 100 folders, one for each molecule, with input and output files
for Quantum Espresso softwares CP and PWSCF. Further details on the calculations can be
found in each folder.