fig for toto stuff

Data/rings.dat

@@ -0,0 +1,26 @@
+Cyclopentadiene		"^1 B_2 (\pi \rightarrow \pi^*)"	5.79	5.80	5.80	0.02	5.79	0.02		
+Cyclopentadiene		"^3 B_2 (\pi \rightarrow \pi^*)"	3.33	3.33	3.32	0.04	3.29	0.07		
+Furan			"^1A_2(\pi \rightarrow 3s)"		6.26	6.28	6.31	0.05	6.37	0.01		
+Furan			"^3B_2(\pi \rightarrow \pi^*)"		4.28	4.28	4.26	0.04	4.22	0.07		
+Imidazole		"^1A''(\pi \rightarrow 3s)"		5.77	5.77	5.78	0.05	5.96	0.14	
+Imidazole		"^3A'(\pi \rightarrow \pi^*)"		4.83	4.81	4.82	0.07	4.65	0.22	
+Pyrrole			"^1A_2(\pi \rightarrow 3s)"		5.25	5.25	5.23	0.07	5.31	0.01		
+Pyrrole			"^3B_2(\pi \rightarrow \pi^*)"		4.59	4.58	4.54	0.07	4.37	0.23	
+Thiophene		"^1A_1(\pi \rightarrow \pi^*)"		5.79	5.77	5.75	0.08	5.73	0.09		
+Thiophene		"^3B_2(\pi \rightarrow \pi^*)"		3.95	3.94	3.98	0.01	3.99	0.02		
+Benzene			"^1B_{2u}(\pi \rightarrow \pi^*)"	5.13	5.10	5.06	0.09	5.21	0.07		
+Benzene			"^3B_{1u}(\pi \rightarrow \pi^*)"	4.18	4.16	4.28	0.06	4.17	0.07		
+Cyclopentadienone	"^1A_2(n \rightarrow \pi^*)"		3.03	3.03	3.08	0.02	3.13	0.03		
+Cyclopentadienone	"^3B_2(\pi \rightarrow \pi^*)"		2.30	2.32	2.37	0.05	2.10	0.25	
+Pyrazine		"^1B_{3u}(n \rightarrow \pi^*)"		4.28	4.28	4.26	0.09	4.10	0.25	
+Pyrazine		"^3B_{3u}(n \rightarrow \pi^*)"		3.68	3.68	3.70	0.03	3.70	0.01		
+Tetrazine		"^1B_{3u}(n \rightarrow \pi^*)"		2.53	2.54	2.56	0.05	5.07	0.16	
+Tetrazine		"^3B_{3u}(n \rightarrow \pi^*)"		1.87	1.88	1.91	0.03	4.04	0.49	
+Pyridazine		"^1B_1(n \rightarrow \pi^*)"		3.95	3.95	3.97	0.10	3.60	0.43 	
+Pyridazine		"^3B_1(n \rightarrow \pi^*)"		3.27	3.26	3.27	0.15	3.46	0.14	
+Pyridine		"^1B_1(n \rightarrow \pi^*)"		5.12	5.10	5.15	0.12	4.90	0.24
+Pyridine		"^3A_1(\pi \rightarrow \pi^*)"		4.33	4.31	4.42	0.85	3.68	1.05	
+Pyrimidine		"^1B_1(n \rightarrow \pi^*)"		4.58	4.57	4.64	0.11	2.54	0.05		
+Pyrimidine		"^3B_1(n \rightarrow \pi^*)"		4.20	4.20	4.55	0.37	2.18	0.27	
+Triazine		"^1A_1''(n \rightarrow \pi^*)"		4.85	4.84	4.77	0.13	5.12	0.51	
+Triazine		"^3A_2''(n \rightarrow \pi^*)"		4.40	4.40	4.45	0.39	4.73	0.06		

Manuscript/QUEST_WIREs.tex

@@ -46,7 +46,7 @@
 \title{QUESTDB: a database of highly-accurate excitation energies for the electronic structure community}
 
 % List abbreviations here, if any. Please note that it is preferred that abbreviations be defined at the first instance they appear in the text, rather than creating an abbreviations list.
-\abbrevs{ABC, a black cat; DEF, doesn't ever fret; GHI, goes home immediately.}
+%\abbrevs{ABC, a black cat; DEF, doesn't ever fret; GHI, goes home immediately.}
 
 % Include full author names and degrees, when required by the journal.
 % Use the \authfn to add symbols for additional footnotes and present addresses, if any. Usually start with 1 for notes about author contributions; then continuing with 2 etc if any author has a different present address.
@@ -224,7 +224,6 @@ Moreover, a renormalized version of the PT2 correction (dubbed rPT2) has been re
 We refer the interested reader to Ref.~\cite{Garniron_2019} where one can find all the details regarding the implementation of the CIPSI algorithm.
 Note that, all our SCI wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator which is, unlike ground-state calculations, paramount in the case of excited states \cite{Applencourt_2018}.
 
-
 %------------------------------------------------
 \subsubsection{Benchmarked computational methods}
 %------------------------------------------------
@@ -326,10 +325,11 @@ This strategy has been considered in some of our previous works \cite{Loos_2020b
 %%% TABLE I %%%
 \begin{table}
 \centering
-\caption{Singlet and triplet excitation energies obtained at the CC3, CCSDT, and FCI levels of theory with the 6-31+G* basis set for various five- and six-membered rings.}
+\caption{Singlet and triplet excitation energies obtained at the CC3, CCSDT, and FCI levels of theory with the 6-31+G* basis set for various five- and six-membered rings.
+The error bars reported in parenthesis correspond to one standard deviation.}
 \label{tab:cycles}
 \begin{threeparttable}
-\begin{tabular}{lccrrr}
+\begin{tabular}{lccccc}
 \headrow
 \thead{Molecule} 	& \thead{Transition} 				& \thead{CC3}	& \thead{CCSDT} & \thead{FCI$^a$}	& \thead{FCI$^b$}\\
 					\mc{6}{c}{Five-membered rings}	\\
@@ -364,12 +364,21 @@ Triazine			&	$^1A_1''(n \ra \pis)$			&	4.85	&	4.84	&	4.77(13)&	5.12(51)	\\%&	5.1
 \hline  % Please only put a hline at the end of the table
 \end{tabular}
 \begin{tablenotes}
-\item $^a$ Error bar estimated thanks to the present method (see Sec.~\ref{sec:error}).
-\item $^b$ Error bar estimated as the difference in excitation energies obtained with the three-point linear extrapolation and the largest variational wave function.
+\item $^a$ Excitation energies and error bars estimated via the present method (see Sec.~\ref{sec:error}).
+\item $^b$ Excitation energies obtained via a three-point linear fit using the three largest variational wave functions, and error bars estimated via the extrapolation distance, \ie, the difference in excitation energies obtained with the three-point linear extrapolation and the largest variational wave function.
 \end{tablenotes}
 \end{threeparttable}
 \end{table}
 
+%%% FIGURE 2 %%%
+\begin{figure}
+	\centering
+	\label{fig:errors}
+	\includegraphics[width=0.5\linewidth]{errors}
+	\caption{Deviation from the CCSDT excitation energies of singlet and triplet excitation energies of five- and six-membered rings obtained at the FCI/6-31+G* level of theory. Red dots: excitation energies and error bars estimated via the present method (see Sec.~\ref{sec:error}). Blue dots: excitation energies obtained via a three-point linear fit using the three largest variational wave functions, and error bars estimated via the extrapolation distance, \ie, the difference in excitation energies obtained with the three-point linear extrapolation and the largest variational wave function.
+	The error bars corresponds to one standard deviation.}
+\end{figure}
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section{The QUEST database}
 \label{sec:QUEST}