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