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Pierre-Francois Loos 2022-03-18 22:05:05 +01:00
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Manuscript/CASPT3.tex
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% Abstract % Abstract
\begin{abstract} \begin{abstract}
The present study assesses the accuracy of third-order multireference perturbation theory, CASPT3, in the context of molecular excited states. 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. 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 %\bigskip
%\begin{center} %\begin{center}
@ -150,7 +150,7 @@ Note that, although a third-order version of NEVPT has been developed \cite{Ange
%%% FIGURE 1 %%% %%% FIGURE 1 %%%
\begin{figure} \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. \caption{Various molecular systems considered in this study.
\label{fig:mol}} \label{fig:mol}}
\end{figure} \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 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} 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}. 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). 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} \begin{acknowledgements}
This work was performed using HPC resources from CALMIP (Toulouse) under allocation 2021-18005. 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. 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} \end{acknowledgements}
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