diff --git a/Manuscript/QUEST_WIREs.tex b/Manuscript/QUEST_WIREs.tex index 9851a05..1fa5a09 100644 --- a/Manuscript/QUEST_WIREs.tex +++ b/Manuscript/QUEST_WIREs.tex @@ -575,9 +575,8 @@ In addition, QUEST is composed by 24 open-shell molecules with a single unpaired Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry. Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is small (\ie, around $0.03$--$0.04$ eV) with a large $\%T_1$ value. -\begin{ThreePartTable} +\begin{center} \scriptsize -\centering \begin{longtable}{clccccclc} \caption{Theoretical best estimates TBEs (in eV), oscillator strengths $f$, percentage of single excitations $\%T_1$ involved in the transition (computed at the CC3 level) for the full set of closed-shell compounds of the QUEST database. ``Method'' provides the protocol employed to compute the TBEs. @@ -1100,7 +1099,7 @@ AVXZ stands for aug-cc-pVXZ. 499 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 9.24 & FCI/AVTZ & Y \\ 500 & & $^3A_1 (n \ra 3s)$ & R & 98 & & 9.54 & FCI/AVTZ & Y \\ \end{longtable} -\end{ThreePartTable} +\end{center} %%% TABLE III %%% \begin{table}[htp]