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Pierre-Francois Loos 2023-02-08 21:46:35 +01:00
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Manuscript/SRGGW.tex
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@ -665,8 +665,8 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
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This section starts by considering a prototypical molecular system, \ie the water molecule, in the aug-cc-pVTZ cartesian basis set.
Figure~\ref{fig:fig2} shows the error of various methods for the principal IP with respect to the CCSD(T) reference value.
\ant{The HF IP (dashed black line) is overestimated, this is a consequence of the missing correlation and the lack of orbital relaxation for the cation, a result which is now well understood.} \cite{SzaboBook,Lewis_2019}
Figure \ref{fig:fig2} shows the error of various methods for the principal IP with respect to the CCSD(T) reference value.
The HF IP (dashed black line) is overestimated; this is a consequence of the missing correlation and the lack of orbital relaxation for the cation, a result that is well understood. \cite{SzaboBook,Lewis_2019}
The usual qs$GW$ scheme (dashed blue line) brings a quantitative improvement as the IP is now within \SI{0.3}{\electronvolt} of the reference.
Figure~\ref{fig:fig2} also displays the SRG-qs$GW$ IP as a function of the flow parameter (blue curve).