forked from PTEROSOR/QUESTDB
minor correction in website
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@ -38,8 +38,7 @@
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\SupInf}{supporting information}%DJ: J'auais mis SI et aurais d<>finit <20> la premi<6D>re occurence
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%Vector
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\newcommand{\SupInf}{supporting information}
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\renewcommand{\vec}[1]{\bm{#1}}
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% Update article type if known
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@ -91,7 +90,7 @@ of vertical excitations is that it does not rely on any experimental values, avo
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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
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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,
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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
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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
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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
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such as the molecule size or its family, the nature of the excited states, the type of basis set, etc.
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%Add website address here
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We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods.
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@ -505,56 +504,6 @@ The QUEST\#5 subset is composed by additional accurate excitation energies that
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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
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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
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are made with literature data.
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%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}.
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%\begin{table}[bt]
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%\centering
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%\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.
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%Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
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%%For the MSE and MAE, the statistical values are reported for various types of excited states and molecular sizes.
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%All quantities are given in eV.
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%``Count'' refers to the number of transitions considered for each method.
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%\label{tab:QUEST5}}
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%\begin{threeparttable}
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%\begin{tabular}{lccccccc}
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%\headrow
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%\thead{Method} & \thead{Count} & \thead{Max($+$)} & \thead{Max($-$)} & \thead{MSE}& \thead{SDE} & \thead{RMSE} & \thead{MAE}\\
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%CIS(D) & 55 & 0.60 & -0.55 & 0.16 & 0.23 & 0.28 & 0.23 \\
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%ADC(2) & 55 & 0.33 & -0.49 & -0.03 & 0.16 & 0.16 & 0.13 \\
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%ADC(2.5) & 53 & 0.13 & -0.34 & -0.06 & 0.10 & 0.11 & 0.09 \\
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%ADC(3) & 53 & 0.60 & -0.53 & -0.10 & 0.22 & 0.24 & 0.20 \\
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%SOS-ADC(2)$^a$ & 55 & 0.40 & -0.19 & 0.06 & 0.12 & 0.14 & 0.11 \\
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%SCS-CC2 & 46 & 0.46 & -0.03 & 0.19 & 0.12 & 0.22 & 0.19 \\
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%SOS-ADC(2)$^b$ & 46 & 0.69 & -0.02 & 0.24 & 0.13 & 0.27 & 0.24 \\
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%SOS-CC2 & 46 & 0.77 & 0.02 & 0.28 & 0.16 & 0.32 & 0.28 \\
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%EOM-MP2 & 55 & 0.80 & -0.13 & 0.33 & 0.22 & 0.40 & 0.34 \\
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%CCSD & 55 & 0.80 & -0.25 & 0.17 & 0.17 & 0.24 & 0.19 \\
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%STEOM-CCSD & 30 & 0.13 & -0.36 & -0.07 & 0.14 & 0.16 & 0.12 \\
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%CCSDR(3) & 37 & 0.43 & 0.00 & 0.09 & 0.08 & 0.12 & 0.09 \\
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%CCSDT-3 & 37 & 0.23 & -0.01 & 0.07 & 0.05 & 0.09 & 0.07 \\
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%CC2 & 55 & 0.29 & -0.54 & -0.01 & 0.15 & 0.15 & 0.11 \\
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%CC3 & 46 & 0.04 & -0.03 & -0.00 & 0.02 & 0.02 & 0.02 \\
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%\hline % Please only put a hline at the end of the table
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%\end{tabular}
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%\begin{tablenotes}
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%\item $^a$ Q-CHEM scaling factors.
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%\item $^b$ TURBOMOLE scaling factors.
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%\end{tablenotes}
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%\end{threeparttable}
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%\end{table}
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%\begin{figure}
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% \includegraphics[width=\textwidth]{QUEST5_stat}
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% \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.
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% The boxes contain the data between first and third quartiles, and the line in the box represents the median.
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% The outliers are shown as dots.
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% \label{fig:QUEST5_stat}}
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%\end{figure}
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%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
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%DJ: Ce n'est que pour Quest 5 ou c'est l'ensemble ??? Pas sur de savoir de vos valeurs en fait
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%DJ: que les safes states ?
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Theoretical best estimates}
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@ -1283,8 +1232,9 @@ The application also gives the possibility to the user to import
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external data files, in order to compare the performance of methods
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that are not in our database.
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Both the web application and the data are hosted in a single GitHub
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repository (\url{https://github.com/LCPQ/QUESTDB_website}). In this way,
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extending the database is as simple as adding new data files to the
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repository (\url{https://github.com/LCPQ/QUESTDB_website})
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and available at the following address: \url{https://lcpq.github.io/QUESTDB_website}.
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In this way, extending the database is as simple as adding new data files to the
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repository, together with the corresponding bibliographic references,
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and we strongly encourage users to contribute to enlarge this database
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via GitHub pull requests.
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