minor corrections

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Pierre-Francois Loos 2023-04-24 18:39:43 +02:00
parent 069b62c8fa
commit 62ac6c66e6
1 changed files with 10 additions and 9 deletions

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@ -7,7 +7,7 @@
\begin{document}
\begin{letter}%
{To the Editors of the Journal of Computational and Theoretical Chemistry,}
{To the Editors of the Journal of Chemical Theory and Computation,}
\opening{Dear Editors,}
@ -39,24 +39,25 @@ We look forward to hearing from you.
}
\item
{In Eq. (45), the authors mention a reverse approach where, if I understand correctly, the omega-dependent self-energy is directly modified using the SRG regularizer. How does this approach perform on GW50 and compare to qsGW and SRG-qsGW?}
{In Eq. (45), the authors mention a reverse approach where, if I understand correctly, the $\omega$-dependent self-energy is directly modified using the SRG regularizer. How does this approach perform on GW50 and compare to qsGW and SRG-qsGW?}
\\
\alert{}
\item
{I am a bit surprised that the SRG-qsGW converges all molecules for s = 1000 but not for s = 5000. The energy cutoff window is very narrow here: 0.032 - 0.014 Ha. Moreover, from Figs. 3, 4, and 6, the IPs are roughly converged in the order of s = 50 to a few 100. I think an analysis of the denominators $\Delta^{\nu}_{pr}$ for the typical molecules would be very informative. In particular, what are the several smallest denominators at the beginning and how do they change along the self-consistency procedure?}
{I am a bit surprised that the SRG-qsGW converges all molecules for $s = 1000$ but not for $s = 5000$. The energy cutoff window is very narrow here: $0.032$-$0.014$ Ha. Moreover, from Figs. 3, 4, and 6, the IPs are roughly converged in the order of $s = 50$ to a few $100$. I think an analysis of the denominators $\Delta^{\nu}_{pr}$ for the typical molecules would be very informative. In particular, what are the several smallest denominators at the beginning and how do they change along the self-consistency procedure?}
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\alert{}
\item
{In Eq. (18), I think $H^{\text{od}}$ is generally not a square matrix and it is better to say $H^{\text{od}}(s)^\dagger H^{\text{od}}(s)$ instead of $H^{\text{od}}(s)^2$.}
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\alert{Indeed, the expression suggested by the reviewer would be more precise and the corresponding expression in the manuscript has been updated.}
\alert{Indeed, the expression suggested by the reviewer would be more precise.
The corresponding expression in the manuscript has been updated.}
\item
{I think the y axis (counts in each bin) should be presented in Figs. 5 and 7. Or at least the limit of y axis should be fixed for all subplots in Fig. 5 or Fig. 7.}
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\alert{We added the ticks on the y axes of each panel of Fig. 5 and Fig. 7.}
\alert{We added the scaling of the vertical axis of each panel of Fig.~5 and Fig.~7.}
\end{itemize}
@ -74,14 +75,14 @@ We look forward to hearing from you.
\item
{There are two issues that my be improved:
1) The authors used the "dagger" symbol in eq. (21) and further, although they use real-valued spin-orbitals. In that case, also the matrices W are real. It seems more consistent to either allow for complex-valued spin-orbitals (e.g. in eq. (8)) or only use the matrix transpose.}
The authors used the "dagger" symbol in eq. (21) and further, although they use real-valued spin-orbitals. In that case, also the matrices W are real. It seems more consistent to either allow for complex-valued spin-orbitals (e.g. in eq. (8)) or only use the matrix transpose.}
\\
\alert{Indeed, this is not consistent so we changed the definition in Eq. (8) in order to allow for complex-valued spin-orbitals. We thank the reviewer for pointing this out.}
\alert{Indeed, this is inconsistent. Therefore, we have changed the definition in Eq.~(8) in order to allow for complex-valued spin-orbitals. We thank the reviewer for pointing this out.}
\item
{2) I find it somewhat disturbing to see positive and negative electron affinities. The authors may wish to comment briefly on the meaning of the sign.}
{I find it somewhat disturbing to see positive and negative electron affinities. The authors may wish to comment briefly on the meaning of the sign.}
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\alert{We think that it is already discussed at the very end of Section VI, see the following paragraph:}
\alert{This point has been already discussed in the original manuscript at the very end of Section VI, see the following paragraph:}
\textcolor{red}{\textit{''Note that a positive EA indicates a bounded anion state, which can be accurately described by the methods considered in this study. However, a negative EA suggests a resonance state, which is beyond the scope of the methods used in this study, including the $\Delta$CCSD(T) reference. As such, it is not advisable to assign a physical interpretation to these values. Nonetheless, it is possible to compare $GW$-based and $\Delta$CCSD(T) values in such cases, provided that the comparison is limited to a given basis set.''}}