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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 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} 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. 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. 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. 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. However, in order to perform a black-box comparison, these parameters have been fixed to these default values.