PTEROSOR/benzene
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

table

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-08-19 18:17:06 +02:00
parent 00c6b87822
commit fb3a1a8f5d
2 changed files with 1796 additions and 186 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1946
benzene.nb
View File

File diff suppressed because it is too large Load Diff

34
benzene.tex
View File

@ -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.