<i>GW</i>100: Benchmarking <i>G</i>₀<i>W</i>₀ for Molecular Systems

We present the <i>GW</i>100 set. <i>GW</i>100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the <i>GW</i> method using three independent <i>GW</i> codes and different <i>GW</i> methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the <i>GW</i>100 set at the <i>G</i>₀<i>W</i>₀@PBE level using the software packages TURBOMOLE, FHI-aims, and Berkeley<i>GW</i>. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations