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Anthony Scemama 2021-06-29 13:36:28 +02:00
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@ -265,6 +265,43 @@ but, a priori, we have
\end{table*} \end{table*}
\end{squeezetable} \end{squeezetable}
\begin{figure*}
% \includegraphics[width=0.15\textwidth]{Cyclopentadiene_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Furan_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Imidazole_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Pyrrole_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Thiophene_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Benzene_vs_Ndet}
% \\
% \includegraphics[width=0.15\textwidth]{Pyrazine_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Pyridazine_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Pyridine_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Pyrimidine_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Tetrazine_vs_Ndet}
% \includegraphics[width=0.15\textwidth]{Triazine_vs_Ndet}
\caption{$E_\text{var}$ and $E_\text{var} + E_\text{PT2}$ as functions of the number of determinants $\Ndet$ in the variational space for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
The CCSDTQ correlation energy is represented as a thick black line.
\label{fig:vsNdet}}
\end{figure*}
\begin{figure*}
% \includegraphics[width=0.15\textwidth]{Cyclopentadiene_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Furan_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Imidazole_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Pyrrole_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Thiophene_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Benzene_vs_EPT2}
% \\
% \includegraphics[width=0.15\textwidth]{Pyrazine_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Pyridazine_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Pyridine_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Pyrimidine_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Tetrazine_vs_EPT2}
% \includegraphics[width=0.15\textwidth]{Triazine_vs_EPT2}
\caption{$E_\text{var}$ as a function of $E_\text{PT2}$ for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
The CCSDTQ correlation energy is represented as a thick black line.
\label{fig:vsNdet}}
\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion} \section{Conclusion}
@ -273,7 +310,7 @@ but, a priori, we have
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements} \begin{acknowledgements}
This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005. This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005.
PFL, AS, and MC have received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).
\end{acknowledgements} \end{acknowledgements}
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%