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

Manuscript/sfBSE.bib

@@ -1,13 +1,29 @@
 %% This BibTeX bibliography file was created using BibDesk.
 %% http://bibdesk.sourceforge.net/
 
-%% Created for Pierre-Francois Loos at 2021-02-25 09:23:35 +0100 
+%% Created for Pierre-Francois Loos at 2021-02-26 13:14:08 +0100 
 
 
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+@article{Weintraub_2009,
+	author = {Weintraub, Elon and Henderson, Thomas M. and Scuseria, Gustavo E.},
+	date-added = {2021-02-26 13:13:09 +0100},
+	date-modified = {2021-02-26 13:14:08 +0100},
+	doi = {10.1021/ct800530u},
+	eprint = {https://doi.org/10.1021/ct800530u},
+	journal = {J. Chem. Theory Comput.},
+	note = {PMID: 26609580},
+	number = {4},
+	pages = {754-762},
+	title = {Long-Range-Corrected Hybrids Based on a New Model Exchange Hole},
+	url = {https://doi.org/10.1021/ct800530u},
+	volume = {5},
+	year = {2009},
+	Bdsk-Url-1 = {https://doi.org/10.1021/ct800530u}}
+
 @article{Chai_2008a,
 	author = {Chai, J. D. and Head-Gordon, M.},
 	date-added = {2021-02-25 09:23:14 +0100},

Manuscript/sfBSE.tex

@@ -761,8 +761,8 @@ Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations.
 All the static and dynamic BSE calculations (labeled in the following as SF-BSE and SF-dBSE respectively) are performed with the software \texttt{QuAcK}, \cite{QuAcK} developed in our group and freely available on \texttt{github}.
 The standard and extended spin-flip ADC(2) calculations [SF-ADC(2)-s and SF-ADC(2)-x, respectively] as well as the SF-ADC(3) \cite{Lefrancois_2015} are performed with Q-CHEM 5.2.1. \cite{qchem4}
 Spin-flip TD-DFT calculations \cite{Shao_2003} (also performed with Q-CHEM 5.2.1) considering the BLYP, \cite{Becke_1988,Lee_1988} B3LYP, \cite{Becke_1988,Lee_1988,Becke_1993a} and BH\&HLYP \cite{Lee_1988,Becke_1993b} functionals with contains $0\%$, $20\%$, and $50\%$ of exact exchange are labeled as SF-TD-BLYP, SF-TD-B3LYP, and SF-TD-BH\&HLYP, respectively.
-\alert{Additionally, we have performed spin-flip TD-DFT calculations considering the following the range-separated hybrid (RSH) functionals: CAM-B3LYP, \cite{Yanai_2004} LC-$\omega$HPBE, \cite{Henderson_2009} and $\omega$B97X-D. \cite{Chai_2008a,Chai_2008b}
-In the present context, the main difference between these RSHs is their amount of exact exchange at long range: 75\% for CAM-B3LYP and 100\% for both LC-$\omega$HPBE and $\omega$B97X-D.}
+\alert{Additionally, we have performed spin-flip TD-DFT calculations considering the following the range-separated hybrid (RSH) functionals: CAM-B3LYP, \cite{Yanai_2004} LC-$\omega$PBE08, \cite{Weintraub_2009} and $\omega$B97X-D. \cite{Chai_2008a,Chai_2008b}
+In the present context, the main difference between these RSHs is their amount of exact exchange at long range: 75\% for CAM-B3LYP and 100\% for both LC-$\omega$PBE08 and $\omega$B97X-D.}
 EOM-CCSD excitation energies \cite{Koch_1990,Stanton_1993,Koch_1994} are computed with Gaussian 09. \cite{g09}
 As a consistency check, we systematically perform SF-CIS calculations \cite{Krylov_2001a} with both \texttt{QuAcK} and Q-CHEM, and make sure that they yield identical excitation energies.
 Throughout this work, all spin-flip and spin-conserved calculations are performed with a UHF reference.

Response_Letter/Response_Letter.tex

@@ -43,7 +43,7 @@ I recommend this manuscript for publication after the minor points addressed:}
 	These results have been added to the corresponding Tables and Figures.
 	In the case of \ce{H2}, we have chosen to add some of the graphs to the supporting information instead for the sake of clarity.
 	In a nutshell, CAM-B3LYP does not really improved things and is less reliable than BH\&HLYP.
-	Note that CAM-B3LYP only has 75\% exact exchange at long range while LC-$\omega$HPBE and $\omega$B97X-D have 100\% of HF exact exchange at longe range.
+	Note that CAM-B3LYP only has 75\% exact exchange at long range while LC-$\omega$PBE08 and $\omega$B97X-D have 100\% of HF exact exchange at longe range.
 	All these results are discussed in the revised version of the manuscript.}
 	
 	\item 
@@ -75,15 +75,12 @@ I recommend this manuscript for publication after the minor points addressed:}
 	\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 as illustrated by the figure below which has been also included in the Supporting Information. 
+	Of course, if one relies solely on the RHF solution, this kink disappears as illustrated by the new figure that we have included in the Supporting Information. 
 	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 optimise 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 $GW$ calculations with such large basis set (cc-pVQZ) for reasons discussed elsewhere [see, for example, V\'eril et al. JCTC 14, 5220 (2018)].}
 	\\
-	\begin{center}
-		\includegraphics[width=0.5\textwidth]{SF-BSE-RHF}
-	\end{center}
 
 \end{itemize}