minor correction in website

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Pierre-Francois Loos 2020-11-27 10:13:21 +01:00
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@ -38,8 +38,7 @@
\newcommand{\fnt}{\footnotetext}
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
\newcommand{\QP}{\textsc{quantum package}}
\newcommand{\SupInf}{supporting information}%DJ: J'auais mis SI et aurais d<>finit <20> la premi<6D>re occurence
%Vector
\newcommand{\SupInf}{supporting information}
\renewcommand{\vec}[1]{\bm{#1}}
% Update article type if known
@ -91,7 +90,7 @@ of vertical excitations is that it does not rely on any experimental values, avo
composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near
the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2,
STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST
project, we have created a website [\url{https://github.com/LCPQ/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables
project, we have created a website [\url{https://lcpq.github.io/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables
such as the molecule size or its family, the nature of the excited states, the type of basis set, etc.
%Add website address here
We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods.
@ -505,56 +504,6 @@ The QUEST\#5 subset is composed by additional accurate excitation energies that
and thioacrolein. For these new transitions, we report again quality vertical energies, the vast majority being of CCSDT quality, and we consider that, out of these \alert{80} new transitions, \alert{55} of them can be labeled
as ``safe'', \ie, considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set. We refer the interested reader to the {\SupInf} for a detailed discussion of each molecule for which comparisons
are made with literature data.
%Statistical quantities related to the benchmark of various methods for the QUEST5 subset are reported in Table \ref{tab:QUEST5} and depicted in Fig.~\ref{fig:QUEST5_stat}.
%\begin{table}[bt]
%\centering
%\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and negative [Max($-$)] errors with respect to the TBE/aug-cc-pVTZ for the QUEST5 subset.
%Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
%%For the MSE and MAE, the statistical values are reported for various types of excited states and molecular sizes.
%All quantities are given in eV.
%``Count'' refers to the number of transitions considered for each method.
%\label{tab:QUEST5}}
%\begin{threeparttable}
%\begin{tabular}{lccccccc}
%\headrow
%\thead{Method} & \thead{Count} & \thead{Max($+$)} & \thead{Max($-$)} & \thead{MSE}& \thead{SDE} & \thead{RMSE} & \thead{MAE}\\
%CIS(D) & 55 & 0.60 & -0.55 & 0.16 & 0.23 & 0.28 & 0.23 \\
%ADC(2) & 55 & 0.33 & -0.49 & -0.03 & 0.16 & 0.16 & 0.13 \\
%ADC(2.5) & 53 & 0.13 & -0.34 & -0.06 & 0.10 & 0.11 & 0.09 \\
%ADC(3) & 53 & 0.60 & -0.53 & -0.10 & 0.22 & 0.24 & 0.20 \\
%SOS-ADC(2)$^a$ & 55 & 0.40 & -0.19 & 0.06 & 0.12 & 0.14 & 0.11 \\
%SCS-CC2 & 46 & 0.46 & -0.03 & 0.19 & 0.12 & 0.22 & 0.19 \\
%SOS-ADC(2)$^b$ & 46 & 0.69 & -0.02 & 0.24 & 0.13 & 0.27 & 0.24 \\
%SOS-CC2 & 46 & 0.77 & 0.02 & 0.28 & 0.16 & 0.32 & 0.28 \\
%EOM-MP2 & 55 & 0.80 & -0.13 & 0.33 & 0.22 & 0.40 & 0.34 \\
%CCSD & 55 & 0.80 & -0.25 & 0.17 & 0.17 & 0.24 & 0.19 \\
%STEOM-CCSD & 30 & 0.13 & -0.36 & -0.07 & 0.14 & 0.16 & 0.12 \\
%CCSDR(3) & 37 & 0.43 & 0.00 & 0.09 & 0.08 & 0.12 & 0.09 \\
%CCSDT-3 & 37 & 0.23 & -0.01 & 0.07 & 0.05 & 0.09 & 0.07 \\
%CC2 & 55 & 0.29 & -0.54 & -0.01 & 0.15 & 0.15 & 0.11 \\
%CC3 & 46 & 0.04 & -0.03 & -0.00 & 0.02 & 0.02 & 0.02 \\
%\hline % Please only put a hline at the end of the table
%\end{tabular}
%\begin{tablenotes}
%\item $^a$ Q-CHEM scaling factors.
%\item $^b$ TURBOMOLE scaling factors.
%\end{tablenotes}
%\end{threeparttable}
%\end{table}
%\begin{figure}
% \includegraphics[width=\textwidth]{QUEST5_stat}
% \caption{Error (in eV) in excitation energies (with respect to TBE/aug-cc-pVTZ values) for various methods for the single excitations of the QUEST\#5 set.
% The boxes contain the data between first and third quartiles, and the line in the box represents the median.
% The outliers are shown as dots.
% \label{fig:QUEST5_stat}}
%\end{figure}
%DJ: Bcp de choses pour cette Fig: 1) la caption dans la Fig est illisible + enelver AVTZ + mettre les m<>thoides dans un ordre logique
%DJ: Ce n'est que pour Quest 5 ou c'est l'ensemble ??? Pas sur de savoir de vos valeurs en fait
%DJ: que les safes states ?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Theoretical best estimates}
@ -1283,8 +1232,9 @@ The application also gives the possibility to the user to import
external data files, in order to compare the performance of methods
that are not in our database.
Both the web application and the data are hosted in a single GitHub
repository (\url{https://github.com/LCPQ/QUESTDB_website}). In this way,
extending the database is as simple as adding new data files to the
repository (\url{https://github.com/LCPQ/QUESTDB_website})
and available at the following address: \url{https://lcpq.github.io/QUESTDB_website}.
In this way, extending the database is as simple as adding new data files to the
repository, together with the corresponding bibliographic references,
and we strongly encourage users to contribute to enlarge this database
via GitHub pull requests.