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Pierre-Francois Loos 2023-02-15 08:41:07 -05:00
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Manuscript/SRGGW.tex
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@ -636,6 +636,7 @@ The reference CCSD(T) principal ionization potentials (IPs) and electron affinit
The two qs$GW$ variants considered in this work have been implemented in an in-house program, named \textsc{quack}. \cite{QuAcK}
The $GW$ implementation closely follows the one of \textsc{molgw}. \cite{Bruneval_2016}
In all $GW$ calculations, we use the aug-cc-pVTZ cartesian basis set and self-consistency is performed on all (occupied and virtual) orbitals, including core orbitals.
We use (restricted) HF guess orbitals and energies for all self-consistent $GW$ calculations.
The maximum size of the DIIS space \cite{Pulay_1980,Pulay_1982} and the maximum number of iterations were set to 5 and 64, respectively.
In practice, one may achieve convergence, in some cases, by adjusting these parameters or by using an alternative mixing scheme.
However, in order to perform a black-box comparison, these parameters have been fixed to these default values.