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Pierre-Francois Loos 2020-09-09 11:13:44 +02:00
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Manuscript/QUEST_WIREs.tex
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@ -576,7 +576,10 @@ We discuss in this section the generation of the TBEs obtained with the aug-cc-p
\section{Benchmarks}
\label{sec:bench}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
In this section, we report a comprehensive benchmark of various methods on the entire QUEST set which is composed by more than \alert{470} excitations with, in addition, a specific analysis for each type of excited states.
In this section, we report a comprehensive benchmark of various lower-order methods on the entire QUEST set which is composed by more than \alert{470} excitations.
Additionally, we also provide a specific analysis for each type of excited states.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{The QUESTDB website}
@ -592,14 +595,8 @@ Thanks to this website, one can easily test and compare the accuracy of a given
\label{sec:ccl}
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Because computing 450 excitation energies can be a costly exercise, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set \cite{Goerigk_2017} proposed recently by Gould \cite{Gould_2018b}.
Although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain of highly-accurate excited-state properties as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2020}.
%Besides all the studies described above aiming at reaching chemically accurate vertical transition energies, it should be pointed out that an increasing amount of effort is currently devoted to the obtention of highly-trustable excited-state properties.
%This includes, first, 0-0 energies which, as mentioned above, offer well-grounded comparisons with experiment.
%However, because 0-0 energies are fairly insensitive to the underlying molecular geometries, \cite{Send_2011a,Winter_2013,Loos_2019a} they are not a good indicator of their overall quality.
%Consequently, one can find in the literature several sets of excited-state geometries obtained at various levels of theory \cite{Page_2003,Guareschi_2013,Bousquet_2013,Tuna_2016,Budzak_2017}, some of them being determined using state-of-the-art models \cite{Guareschi_2013,Budzak_2017}.
%There are also investigations of the accuracy of the nuclear gradients at the Franck-Condon point \cite{Tajti_2018,Tajti_2019}.
%The interested reader may find useful several investigations reporting sets of reference oscillator strengths \cite{Silva-Junior_2010c,Harbach_2014,Kannar_2014,Loos_2018a,Loos_2020a}.
%More complex properties, such as two-photon cross-sections and vibrations, have been mostly determined at lower levels of theory, hinting at future studies on this particular subject.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{acknowledgements}