Efficient $G_0W_0$ using localized basis sets: a benchmark for molecules

Electronic structure calculations within Hedin's $GW$ approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our \textbf{MBPT\_LCAO} package, the computational cost of the so-called $G_0W_0$ can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of $G_0W_0$ to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package \textbf{SIESTA}. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations.