loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

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

Browse Source
This commit is contained in:
Anthony Scemama 2021-06-29 13:36:28 +02:00
commit 947fbf4a06
2 changed files with 83838 additions and 110574 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

183531
Ec.nb
View File

File diff suppressed because it is too large Load Diff

39
Manuscript/Ec.tex
View File

@ -265,6 +265,43 @@ but, a priori, we have
\end{table*}
\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}
@ -273,7 +310,7 @@ but, a priori, we have
%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements}
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}
%%%%%%%%%%%%%%%%%%%%%%%%%