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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-11-23 11:06:10 +0100
%% Created for Pierre-Francois Loos at 2020-11-25 13:44:50 +0100
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@article{Lee_2020,
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@article{Loos_2019d,
author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
date-added = {2020-11-23 11:06:04 +0100},

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@ -3322,7 +3165,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.8b01271},
eprint = {https://doi.org/10.1021/acs.jctc.8b01271},
journal = {J. Chem. Theory Comput.},
note = {PMID: 30998361},
pages = {3710-3720},
@ -3385,7 +3227,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.3624731},
journal = {J. Chem. Phys.},
pages = {074105},
title = {An O(N3) implementation of Hedin's GW approximation for molecules},
@ -3442,7 +3283,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.9b01025},
eprint = {https://doi.org/10.1021/acs.jctc.9b01025},
journal = {J. Chem. Theory Comput.},
note = {PMID: 32074452},
pages = {2216-2223},
@ -3551,7 +3391,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.462485},
journal = {J. Chem. Phys.},
pages = {489-494},
title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory},
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date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.4974320},
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pages = {044303},
title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation},
@ -3615,7 +3453,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5051028},
eprint = {https://doi.org/10.1063/1.5051028},
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pages = {101101},
title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies},
@ -3628,7 +3465,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
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eprint = {https://doi.org/10.1063/1.5047030},
journal = {J. Chem. Phys.},
pages = {144106},
title = {Bethe-Salpeter correlation energies of atoms and molecules},
@ -3641,7 +3477,6 @@
date-added = {2020-05-18 21:40:28 +0200},
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doi = {10.1063/1.5093396},
eprint = {https://doi.org/10.1063/1.5093396},
journal = {J. Chem. Phys.},
pages = {214112},
title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields},
@ -3834,7 +3669,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/ct5001268},
eprint = {https://doi.org/10.1021/ct5001268},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 26580770},
pages = {2498-2507},
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title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
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pages = {6240-6252},

100
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@ -667,6 +667,106 @@ Thioacrolein & $^1 A'' (n \ra \pis)$ &0.000 &86.4 &2.17 &2.17 &2.14 &2.15 &2.1
\end{table}
\clearpage
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histograms13}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from one to three non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histograms4}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing four non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histograms56}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing five or six non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histograms710}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from 7 and 10 non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsnpi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $n \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsppi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $\pi \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsR}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the Rydberg excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsV}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the valence excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsS}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the singlet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histogramsT}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the triplet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\bibliography{QUESTDB}

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