Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods

摘要

The vertical ionisation energies of the molecules of the GW27 (27 molecules) and GW100 (100 molecules) test sets are computed in a polarised triple-zeta-valence basis set in the framework of coupled-cluster theory with single, double, and non-iterative triple substitutions. The molecular geometries were kept fixed to those of the two test sets. To demonstrate the usefulness of the coupled-cluster reference values, they are compared with quasi-particle energies obtained in the G(0)W(0) approximation for functionals commonly used in Kohn-Sham density-functional theory (DFT). Furthermore, an approximation is assessed, in which only exchange contributions are added to the DFT orbital energies.