From 660adf0873d82a72c9f6e1115548b2e6631ad1d4 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 5 Apr 2022 21:50:31 +0200 Subject: [PATCH] moving stuff in supporting information --- Manuscript/CBD-SI.tex | 153 ++++++++++++++++++++++++++---------------- Manuscript/CBD.tex | 37 ---------- 2 files changed, 95 insertions(+), 95 deletions(-) diff --git a/Manuscript/CBD-SI.tex b/Manuscript/CBD-SI.tex index f6b6f61..e9d20c3 100644 --- a/Manuscript/CBD-SI.tex +++ b/Manuscript/CBD-SI.tex @@ -82,6 +82,68 @@ %\maketitle +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Geometries} +%%%%%%%%%%%%%%%%%%%%%%%% +Below, we provide the cartesian coordinates (in \si{\angstrom}) of the geometries that we have employed in our study. + +\begin{itemize} +\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level: +\begin{verbatim} +C 0.0000000000 -0.6769380253 -0.7827569236 +C 0.0000000000 -0.6769380253 0.7827569236 +C 0.0000000000 0.6769380253 0.7827569236 +C 0.0000000000 0.6769380253 -0.7827569236 +H 0.0000000000 -1.4379809006 -1.5441628360 +H 0.0000000000 -1.4379809006 1.5441628360 +H 0.0000000000 1.4379809006 1.5441628360 +H 0.0000000000 1.4379809006 -1.5441628360 +\end{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%% +\item {\Dfour} square planar equilibrium geometry of the {\sBoneg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level: +\begin{verbatim} +C 1.0248323754 0.0000000000 0.0000000000 +C 0.0000000000 -1.0248323754 0.0000000000 +C -1.0248323754 0.0000000000 0.0000000000 +C 0.0000000000 1.0248323754 0.0000000000 +H 2.1005277359 0.0000000000 0.0000000000 +H 0.0000000000 -2.1005277359 0.0000000000 +H -2.1005277359 0.0000000000 0.0000000000 +H 0.0000000000 2.1005277359 0.0000000000 +\end{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%% +\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CC3/aug-cc-pVTZ level: +\begin{verbatim} +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +\end{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%% +\item {\Dfour} square planar equilibrium geometry of the {\Atwog} state computed at the (RO)-CCSD(T)/aug-cc-pVTZ level: +\begin{verbatim} +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +\end{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%% +\end{itemize} + \begin{squeezetable} \begin{table*} \caption{Energy differences between the various methods and the reference TBE values. @@ -144,64 +206,40 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & \end{table*} \end{squeezetable} -%%%%%%%%%%%%%%%%%%%%%%%% -{\Dtwo} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ -\begin{verbatim} -C 0.0000000000 -0.6769380253 -0.7827569236 -C 0.0000000000 -0.6769380253 0.7827569236 -C 0.0000000000 0.6769380253 0.7827569236 -C 0.0000000000 0.6769380253 -0.7827569236 -H 0.0000000000 -1.4379809006 -1.5441628360 -H 0.0000000000 -1.4379809006 1.5441628360 -H 0.0000000000 1.4379809006 1.5441628360 -H 0.0000000000 1.4379809006 -1.5441628360 -\end{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%% + +%%% %%% %%% %%% +\begin{table} + \caption{} +% \label{} + \begin{ruledtabular} + \begin{tabular}{lcr} +% & \mc{4}{c}{Basis sets} \\ +% \cline{2-5} + Level of theory & Automerization barrier & Reference \\ + & (\kcalmol) & \\ + \hline + CCSDTQ/aug-cc-pVTZ & $8.93$ & This work \\ + ic-MRCISD+Q/cc-pVTZ & $8.93$ & Ref.~\onlinecite{Zhang_2019}\\ + Mk-MRCCSD/cc-pVTZ & $10.09$ & Ref.~\onlinecite{Zhang_2019}\\ + Mk-MRCCSD(T)/cc-pVTZ & $8.56$ & Ref.~\onlinecite{Zhang_2019}\\ + SUCCSD/cc-pVTZ & $8.7$ & Ref.~\onlinecite{Li_2009}\\ + MkCCSD/cc-pVTZ & $9.6$ & Ref.~\onlinecite{Li_2009}\\ + RMRCCSD(T)/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Li_2009}\\ + MRCISD/cc-pVTZ & $8.4$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\ + MRCISD + Q/cc-pVTZ & $8.8$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\ + MRAQCC/cc-pVTZ & $8.9$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\ + CCSDt/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Shen_2012}\\ + CCSD(T)-h/cc-pVTZ & $6.8$ & Ref.~\onlinecite{Shen_2012}\\ + CC(t;3)/cc-pVTZ & $10.0$ & Ref.~\onlinecite{Shen_2012}\\ + \end{tabular} + \end{ruledtabular} +\end{table} +%%% %%% %%% %%% + + + %%%%%%%%%%%%%%%%%%%%%%%% -{\Dfour} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ -\begin{verbatim} -C 1.0248323754 0.0000000000 0.0000000000 -C 0.0000000000 -1.0248323754 0.0000000000 -C -1.0248323754 0.0000000000 0.0000000000 -C 0.0000000000 1.0248323754 0.0000000000 -H 2.1005277359 0.0000000000 0.0000000000 -H 0.0000000000 -2.1005277359 0.0000000000 -H -2.1005277359 0.0000000000 0.0000000000 -H 0.0000000000 2.1005277359 0.0000000000 -\end{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%% -{\Dtwo} geometry for the excited states obtained at the CC3/aug-cc-pVTZ -\begin{verbatim} -C -0.78248546 -0.67208001 0.00000000 -C 0.78248546 -0.67208001 0.00000000 -C -0.78248546 0.67208001 0.00000000 -C 0.78248546 0.67208001 0.00000000 -H -1.54227765 -1.43404123 -0.00000000 -H 1.54227765 -1.43404123 0.00000000 -H -1.54227765 1.43404123 0.00000000 -H 1.54227765 1.43404123 -0.00000000 -\end{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%% -{\Dfour} geometry for the excited states obtained at the (RO)-CCSD(T)/aug-cc-pVTZ -\begin{verbatim} -C 0.000000 1.017702 0.000000 -C 1.017702 -0.000000 0.000000 -C -1.017702 0.000000 0.000000 -C -0.000000 -1.017702 0.000000 -H 0.000000 2.092429 0.000000 -H 2.092429 -0.000000 0.000000 -H -0.000000 -2.092429 0.000000 -H -2.092429 0.000000 0.000000 -\end{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%% -\begin{squeezetable} \begin{table} \caption{$\expval*{S^2}$ values for the different excited states computed at the SF-TD-DFT/aug-cc-pVTZ level for the {\Dtwo} and {\Dfour} structures. } @@ -209,7 +247,7 @@ H -2.092429 0.000000 0.000000 \begin{ruledtabular} \begin{tabular}{lrrrrrr} - &\mc{2}{r}{$\expval*{S^2}$ ({\Dtwo} )} & \mc{3}{r}{{$\expval*{S^2}$ (\Dfour})} \\ + &\mc{2}{r}{$\expval*{S^2}$ ({\Dtwo})} & \mc{3}{r}{{$\expval*{S^2}$ (\Dfour})} \\ \cline{2-4} \cline{5-7} Method & {\tBoneg} & {\sBoneg} & {\twoAg} & {\Atwog} & {\Aoneg} & {\Btwog} \\ \hline @@ -240,7 +278,6 @@ SF-TD-M11 \end{tabular} \end{ruledtabular} \end{table} -\end{squeezetable} %%% %%% %%% %%% %%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 34f49e0..91a6722 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -959,43 +959,6 @@ The various TD-DFT functionals are not able to describe correctly the two single %Here again we can make the same comment for the $2\,{}^1A_{1g}$ and $1\,{}^1B_{2g}$ states of the square CBD than the $1\,{}^1B_{1g}$ and $2\,{}^1A_{g}$ states of the rectangular CBD. The first state ($2\,{}^1A_{1g}$) has a strong multi-configurational character -\begin{squeezetable} -\begin{table} - \caption{} -% \label{} - \begin{ruledtabular} - \begin{tabular}{lr} -% & \mc{4}{c}{Basis sets} \\ -% \cline{2-5} - Method & AB \\ - \hline -TBE \fnm[1] & $8.93$\\ -ic-MRCISD+Q/cc-pVTZ \fnm[2] & $8.93$\\ -Mk-MRCCSD/cc-pVTZ \fnm[2] & $10.09$\\ -Mk-MRCCSD(T)/cc-pVTZ \fnm[2] & $8.56$\\[0.1cm] -SUCCSD/cc-pVTZ \fnm[3] & $8.7$\\ -MkCCSD/cc-pVTZ \fnm[3] & $9.6$\\ -RMRCCSD(T)/cc-pVTZ \fnm[3] & $9.5$\\[0.1cm] -MRCISD/cc-pVTZ \fnm[4] & $8.4$\\ -MRCISD + Q/cc-pVTZ \fnm[4] & $8.8$\\ -MRAQCC/cc-pVTZ \fnm[4] & $8.9$\\[0.1cm] -CCSDt/cc-pVTZ \fnm[5] & $9.5$\\ -CCSD(T)-h/cc-pVTZ \fnm[5] & $6.8$\\ -CC(t;3)/cc-pVTZ \fnm[5] & $10.0$\\ - - - \end{tabular} - \end{ruledtabular} - \fnt[1]{TBE obtained at the CCSDTQ/aug-cc-pVTZ level in this work.} - \fnt[2]{From Ref.~\onlinecite{Zhang_2019}.} - \fnt[3]{From Ref.~\onlinecite{Li_2009}.} - \fnt[4]{From Ref.~\onlinecite{Eckert-Maksic_2006}.} - \fnt[5]{From Ref.~\onlinecite{Shen_2012}.} -\end{table} -\end{squeezetable} -%%% %%% %%% %%% - - %%% TABLE I %%% %\begin{squeezetable} %\begin{table*}