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Mickaël Véril 2020-10-16 17:43:16 +02:00
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Manuscript/QUEST_WIREs.tex
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@ -589,6 +589,52 @@ Additionally, we also provide a specific analysis for each type of excited state
\alert{Here comes the description of Mika's website.}
Here we describe the feature of the website that we have specifically designed to gather the entire data generated during these last few years.
Thanks to this website, 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 size of the basis set, etc.
%=======================
\subsection{Introduction}
\label{sec:websiteIntro}
%=======================
The previous QUEST publications \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} expose vertical excitation data, some statistics were provided considering the most relevant parameters.
But depending to the specific interest of quantum chemist this parameter selection can be irrelevent for his study.
Furthermore to determine the accuracy of a new method it must be compared with reference data such as those of the QUEST project.
For this we have to calculate the same type of statistics for the new method. The QUESTDB website was created exactly for that.
%=======================
\subsection{Specification}
%=======================
Consider
The website specification are the following
\begin{itemize}
\item Display the QUEST excitation varues as table
\item Allow to import local file from the local coputer
\item Allow to filter data with various parameters
\item Calculate statistics from this parameters
\item Display a box plot graph to easly show the methods accuracy
\end{itemize}
this solve the issues described at \ref{sec:websiteIntro}
\subsection{Project}
The project containing two parts
%------------------------------------------------
\subsubsection{Website}
%------------------------------------------------
The website is the main part of the project.
With the website we can find all the data from the QUEST project and make various statistics calculation.
%------------------------------------------------
\subsubsection{Data generation tools}
%------------------------------------------------
There are currently two main tool to generate data \texttt{datafileBuilder} and \texttt{ADC25generator}
\paragraph{datafileBuilder}
\paragraph*{ADC25generator}
The \texttt{ADC25generator} tool merge ADC(2) and ADC(3) metadata and calculate the ADC(2.3) energy as
\begin{equation}
E_\text{ADC(23)} = \frac{E_\text{ADC(2)}+E_\text{ADC(3)}}{2}
\end{equation}
And the value is considered as not safe when one or more value as not safe
\begin{equation}
\mathrm{unsafe}_\text{ADC(23)} = \mathrm{unsafe}_\text{ADC(2)} \lor \mathrm{unsafe}_\text{ADC(3)}
\end{equation}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Concluding remarks}