Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/SRGGW

Response_Letter/Response_Letter.tex

@@ -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?}
 \\
 \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 $H^{\text{od}}(s)^2$.}
 \\
-\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.}
 \\
-\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.}
 \\
-\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.''}}