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For the recent GW100 test set of molecular ionization energies, we present acomprehensive assessment of different GW methodologies: fully self-consistentGW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistentGW0 (scGW0), perturbative GW (G0W0) and optimized G0W0 based on theminimization of the deviation from the straight-line error (DSLE-minimized GW).We compare our GW calculations to coupled-cluster singles, doubles, andperturbative triples [CCSD(T)] reference data for GW100. We find scGW and qsGWionization energies in excellent agreement with CCSD(T), with discrepanciestypically smaller than 0.3 eV (scGW) respectively 0.2 eV (qsGW). For scGW0 andG0W0 the deviation from CCSD(T) is strongly dependent on the starting point. Wefurther relate the discrepancy between the GW ionization energies and CCSD(T)to the deviation from straight line error (DSLE). In DSLE-minimized GWcalculations, the DSLE is significantly reduced, yielding a systematicimprovement in the description of the ionization energies.

Benchmark of GW approaches for the GW100 testset