diff --git a/Response_Letter/Response_Letter.tex b/Response_Letter/Response_Letter.tex index 91d8485..ea1c8ad 100644 --- a/Response_Letter/Response_Letter.tex +++ b/Response_Letter/Response_Letter.tex @@ -1,5 +1,5 @@ \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}