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Pierre-Francois Loos 2020-08-19 18:17:06 +02:00
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benzene.nb
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benzene.tex
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@ -155,9 +155,9 @@ The CIPSI number is ?
%%$ FIG. 1 %%% %%$ FIG. 1 %%%
\begin{figure*} \begin{figure*}
\includegraphics[width=0.45\linewidth]{fig1a} \includegraphics[width=0.4\linewidth]{fig1a}
\hspace{0.08\linewidth} \hspace{0.08\linewidth}
\includegraphics[width=0.45\linewidth]{fig1b} \includegraphics[width=0.4\linewidth]{fig1b}
\caption{ \caption{
Convergence of the CIPSI correlation energy for benzene. Convergence of the CIPSI correlation energy for benzene.
Left: $\Delta E_\text{var.}$, $\Delta E_\text{var.} + E_\text{PT2}$, and $\Delta E_\text{var.} + E_\text{rPT2}$ (in m$E_h$) as functions of the number of determinants in the variational space. Left: $\Delta E_\text{var.}$, $\Delta E_\text{var.} + E_\text{PT2}$, and $\Delta E_\text{var.} + E_\text{rPT2}$ (in m$E_h$) as functions of the number of determinants in the variational space.
@ -168,6 +168,36 @@ The CIPSI number is ?
} }
\end{figure*} \end{figure*}
%%% TABLE 2 %%%
%\begin{squeezetable}
\begin{table*}
\caption{Variational energy $E_\text{var.}$, second-order perturbative correction $E_\text{PT2}$ and its renormalized version $E_\text{rPT2}$ (in $E_h$) as a function of the number of determinants $N_\text{det}$ for the ground-state of the benzene molecule computed in the cc-pVDZ basis set.
The statistical errors ($\delta E_\text{PT2}$ and $\delta E_\text{rPT2}$), corresponding to one standard deviation, are also reported.}
\label{tab:Cr2}
\begin{ruledtabular}
\begin{tabular}{rddddd}
\tabc{$N_\text{det}$} & \tabc{$E_\text{var.}$} & \tabc{$E_\text{PT2}$} & \tabc{$\delta E_\text{PT2}$} & \tabc{$E_\text{rPT2}$} & \tabc{$\delta E_\text{rPT2}$} \\
\hline
12418 & -231.17094496 & -0.36188641 & 0.00040193 & -0.32968372 & 0.00036616 \\
24841 & -231.24480922 & -0.28851015 & 0.00046895 & -0.26939524 & 0.00043788 \\
49683 & -231.31129020 & -0.22584693 & 0.00043741 & -0.21493067 & 0.00041627 \\
99367 & -231.35989232 & -0.18072875 & 0.00030762 & -0.17412788 & 0.00029638 \\
198754 & -231.38819148 & -0.15638840 & 0.00023911 & -0.15163900 & 0.00023185 \\
397561 & -231.40076198 & -0.14599792 & 0.00024280 & -0.14195331 & 0.00023608 \\
795126 & -231.40804005 & -0.14060686 & 0.00023393 & -0.13690453 & 0.00022777 \\
1590261 & -231.41441889 & -0.13567145 & 0.00024941 & -0.13227230 & 0.00024316 \\
3180532 & -231.41959399 & -0.13129538 & 0.00023846 & -0.12814025 & 0.00023273 \\
6361098 & -231.42421895 & -0.12727083 & 0.00024438 & -0.12432787 & 0.00023873 \\
12722217 & -231.43050041 & -0.12234780 & 0.00023326 & -0.11965826 & 0.00022813 \\
25444447 & -231.43883900 & -0.11574659 & 0.00022627 & -0.11336968 & 0.00022163 \\
Extrap. & & & & \\
\end{tabular}
\end{ruledtabular}
\end{table*}
%\end{squeezetable}
%%% %%% %%% %%%
% Acknowledgements % Acknowledgements
This work was performed using HPC resources from GENCI-TGCC (Grand Challenge 2019-gch0418) and from CALMIP (Toulouse) under allocation 2020-18005. This work was performed using HPC resources from GENCI-TGCC (Grand Challenge 2019-gch0418) and from CALMIP (Toulouse) under allocation 2020-18005.