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Table fix

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Pierre-Francois Loos 2020-12-01 20:43:16 +01:00
parent 431f8c92b5
commit 8637eb74f5
1 changed files with 2 additions and 3 deletions
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Manuscript/QUEST_WIREs.tex
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@ -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]