diff --git a/Manuscript/CASPT3.tex b/Manuscript/CASPT3.tex index 42e7b15..b9e7f82 100644 --- a/Manuscript/CASPT3.tex +++ b/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{ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \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} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Manuscript/mol.pdf b/Manuscript/mol.pdf index 696002e..69325b3 100644 Binary files a/Manuscript/mol.pdf and b/Manuscript/mol.pdf differ