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Manuscript/CASPT3.tex

@@ -85,7 +85,7 @@
 % Abstract
 \begin{abstract}
 The present study assesses the accuracy of third-order multireference perturbation theory, CASPT3, in the context of molecular excited states.
-Based on 284 vertical transition energies of various natures extracted from the QUEST database, we show that CASPT3 provides a significant improvement compared to its second-order counterpart, CASPT2.
+Based on 284 vertical transition energies of various natures extracted from the QUEST database, we show that CASPT3 provides a significant improvement compared to its second-order counterpart, CASPT2. %, with a reduction of the mean absolute from X.XX to X.XX eV.
 As already reported, we have also observed that the accuracy of CASPT3 is much less sensitive to the infamous ionization-potential-electron-affinity (IPEA) shift.
 %\bigskip
 %\begin{center}
@@ -150,7 +150,7 @@ Note that, although a third-order version of NEVPT has been developed \cite{Ange
 
 %%% FIGURE 1 %%%
 \begin{figure}
-	\includegraphics[width=\linewidth,viewport=1.cm 10cm 18cm 27cm,clip]{mol.pdf}
+	\includegraphics[width=\linewidth]{mol.pdf}
 	\caption{Various molecular systems considered in this study.
 	\label{fig:mol}}
 \end{figure}
@@ -158,7 +158,7 @@ Note that, although a third-order version of NEVPT has been developed \cite{Ange
 
 For each compound represented in Fig.~\ref{fig:mol}, we have computed the CASPT2 and CASPT3 vertical excitation energies with Dunning's aug-cc-pVTZ 
 basis set. \cite{Kendall_1992} 
-Geometries and reference theoretical best estimates (TBEs) of the vertical excitation energies have been extracted from the QUEST database \cite{Veril_2021} and can be downloaded at \url{https://lcpq.github.io/QUESTDB_website}.
+Geometries and reference theoretical best estimates (TBEs) for the vertical excitation energies have been extracted from the QUEST database \cite{Veril_2021} and can be downloaded at \url{https://lcpq.github.io/QUESTDB_website}.
 
 All the CASPT2 and CASPT3 calculations have been carried out with MOLPRO within the RS2 and RS3 contraction schemes as described in Refs.~\onlinecite{Werner_1996} and \onlinecite{Werner_2020}. 
 Both methods have been tested with and without IPEA (labeled as NOIPEA).
@@ -192,6 +192,7 @@ The exhaustive list of CASPT2 and CASPT3 transitions can be found in Table \ref{
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 \begin{acknowledgements}
 This work was performed using HPC resources from CALMIP (Toulouse) under allocation 2021-18005.
+DJ is indebted to the CCIPL computational center installed in Nantes for a generous allocation of computational time.
 PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for funding.
 \end{acknowledgements}
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