GW100: A Slater-Type Orbital Perspective

We calculate complete basis set (CBS) limit-extrapolated ionization potentials (IPs) and electron affinities (EA) with Slater-type sets for the molecules in GW100 database. To this end, we present two new orbital (STO) of triple-(TZ) quadruple-ζ (QZ) quality, whose polarization is adequate correlated-electron methods which contain extra diffuse functions to be able correctly EAs a positive lowest unoccupied molecular (LUMO). demonstrate that going from TZ QZ quality consistently reduces error our computed IPs EAs, conclude good estimate these quantities at CBS limit can obtained by extrapolation. With mean absolute deviations (MAD) 70 85 meV, IP are agreement results FHI-AIMS, TURBOMOLE, VASP, WEST, while they differ more than 130 meV on average nanoGW. MAD 160 EA also WEST code. Especially systems LUMOs, excellent. respect other codes, STO-type generally underestimate small strongly bound LUMOs. 62 93 find much better FHI-AIMS 250 medium large organic molecules.