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Pierre-Francois Loos 2021-02-24 17:24:49 +01:00
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Response_Letter/Response_Letter.tex
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\documentclass[10pt]{letter}
\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e,hyperref}
\usepackage{UPS_letterhead,xcolor,mhchem,ragged2e,hyperref}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\definecolor{darkgreen}{HTML}{009900}
@ -57,12 +57,19 @@ I recommend this manuscript for publication after the minor points addressed:}
\alert{We thank the reviewer for mentioning this interesting fact. We were not aware of this.
Actually, this is already the case in SF-dBSE; the eigenvalues differences in the denominator of the second of Eq. 30 are $GW$ quasiparticle energies.
The $GW$ superscripts were missing in the original manuscript and they have been added.
We have performed SF-dBSE@$G_0W_0$ calculations replacing the $GW$ quasiparticle energies by the HF energies in the denominator of Eq. (30) but it does not seem to alter much the results in the case of Be.}
We have performed SF-dBSE@$G_0W_0$ calculations replacing the $GW$ quasiparticle energies by the HF orbital energies in the denominator of Eq. (30) but it does not seem to alter much the results in the case of Be.}
\item
{Figure 2: Could the authors discuss the kink in G0W0/SF-BSE and G0W0/SF-dBSE (in supporting) appearing at around 1.2 Angstroms between $1\Sigma_g^+$ and $1\Sigma_u^+$. It is really puzzling. Is it due to the lack of self consistency in the G0W0 approximation? What does GW/SF-BSE gives in this case?}
\\
\alert{bla bla bla}
\alert{The kink in the SF-BSE@$G_0W_0$ and SF-dBSE/$G_0W_0$ curves for \ce{H2} are due to the appearance of the symmetry-broken UHF solution.
Indeed, $R = 1.2 \AA$ corresponds to the location of the well-known Coulson-Fischer point.
Note that, as mentioned in our manuscript, all the calculations are performed with a UHF reference (even the ones based on a closed-shell singlet reference).
Of course, if one relies solely on the RHF solution, this kink disappears. it would be, nonetheless, inconsistent with the rest of the paper.
The appearance of this kink is now discussed in the revised version of the manuscript.
At the ev$GW$ level, this kink would certainly still exist as one does not self-consistently optimised the orbitals in this case.
However, it would likely disappear at the qs$GW$ level but it remains to be confirmed (work is currently being done in this direction).
Unfortunately, it is extremely tedious to converge (partially) self-consistent $GW$ calculation with such large basis set (cc-pVQZ) for reasons discussed elsewhere [see, for example, V\'eril et al. JCTC 14, 5220 (2018)].}
\end{itemize}