moving stuff in supporting information
This commit is contained in:
Pierre-Francois Loos
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5b83268c83
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660adf0873
@ -82,6 +82,68 @@
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%\maketitle
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%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Geometries}
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%%%%%%%%%%%%%%%%%%%%%%%%
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Below, we provide the cartesian coordinates (in \si{\angstrom}) of the geometries that we have employed in our study.
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\begin{itemize}
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\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level:
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\begin{verbatim}
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C 0.0000000000 -0.6769380253 -0.7827569236
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C 0.0000000000 -0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 -0.7827569236
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H 0.0000000000 -1.4379809006 -1.5441628360
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H 0.0000000000 -1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 -1.5441628360
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\item {\Dfour} square planar equilibrium geometry of the {\sBoneg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level:
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\begin{verbatim}
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C 1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 -1.0248323754 0.0000000000
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C -1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 1.0248323754 0.0000000000
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H 2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 -2.1005277359 0.0000000000
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H -2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 2.1005277359 0.0000000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CC3/aug-cc-pVTZ level:
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\begin{verbatim}
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\item {\Dfour} square planar equilibrium geometry of the {\Atwog} state computed at the (RO)-CCSD(T)/aug-cc-pVTZ level:
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\begin{verbatim}
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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\end{itemize}
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\begin{squeezetable}
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\begin{table*}
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\caption{Energy differences between the various methods and the reference TBE values.
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@ -144,64 +206,40 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] &
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\end{table*}
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\end{squeezetable}
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dtwo} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.0000000000 -0.6769380253 -0.7827569236
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C 0.0000000000 -0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 -0.7827569236
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H 0.0000000000 -1.4379809006 -1.5441628360
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H 0.0000000000 -1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 -1.5441628360
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%% %%% %%% %%%
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\begin{table}
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\caption{}
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% \label{}
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\begin{ruledtabular}
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\begin{tabular}{lcr}
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% & \mc{4}{c}{Basis sets} \\
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% \cline{2-5}
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Level of theory & Automerization barrier & Reference \\
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& (\kcalmol) & \\
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\hline
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CCSDTQ/aug-cc-pVTZ & $8.93$ & This work \\
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ic-MRCISD+Q/cc-pVTZ & $8.93$ & Ref.~\onlinecite{Zhang_2019}\\
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Mk-MRCCSD/cc-pVTZ & $10.09$ & Ref.~\onlinecite{Zhang_2019}\\
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Mk-MRCCSD(T)/cc-pVTZ & $8.56$ & Ref.~\onlinecite{Zhang_2019}\\
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SUCCSD/cc-pVTZ & $8.7$ & Ref.~\onlinecite{Li_2009}\\
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MkCCSD/cc-pVTZ & $9.6$ & Ref.~\onlinecite{Li_2009}\\
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RMRCCSD(T)/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Li_2009}\\
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MRCISD/cc-pVTZ & $8.4$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
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MRCISD + Q/cc-pVTZ & $8.8$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
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MRAQCC/cc-pVTZ & $8.9$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
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CCSDt/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Shen_2012}\\
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CCSD(T)-h/cc-pVTZ & $6.8$ & Ref.~\onlinecite{Shen_2012}\\
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CC(t;3)/cc-pVTZ & $10.0$ & Ref.~\onlinecite{Shen_2012}\\
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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%%% %%% %%% %%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 -1.0248323754 0.0000000000
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C -1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 1.0248323754 0.0000000000
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H 2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 -2.1005277359 0.0000000000
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H -2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 2.1005277359 0.0000000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dtwo} geometry for the excited states obtained at the CC3/aug-cc-pVTZ
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\begin{verbatim}
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the excited states obtained at the (RO)-CCSD(T)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{squeezetable}
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\begin{table}
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\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.
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}
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@ -209,7 +247,7 @@ H -2.092429 0.000000 0.000000
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\begin{ruledtabular}
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\begin{tabular}{lrrrrrr}
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&\mc{2}{r}{$\expval*{S^2}$ ({\Dtwo} )} & \mc{3}{r}{{$\expval*{S^2}$ (\Dfour})} \\
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&\mc{2}{r}{$\expval*{S^2}$ ({\Dtwo})} & \mc{3}{r}{{$\expval*{S^2}$ (\Dfour})} \\
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\cline{2-4} \cline{5-7}
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Method & {\tBoneg} & {\sBoneg} & {\twoAg} & {\Atwog} & {\Aoneg} & {\Btwog} \\
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\hline
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@ -240,7 +278,6 @@ SF-TD-M11
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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\end{squeezetable}
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%%% %%% %%% %%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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@ -959,43 +959,6 @@ The various TD-DFT functionals are not able to describe correctly the two single
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%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
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\begin{squeezetable}
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\begin{table}
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\caption{}
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% \label{}
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\begin{ruledtabular}
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\begin{tabular}{lr}
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% & \mc{4}{c}{Basis sets} \\
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% \cline{2-5}
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Method & AB \\
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\hline
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TBE \fnm[1] & $8.93$\\
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ic-MRCISD+Q/cc-pVTZ \fnm[2] & $8.93$\\
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Mk-MRCCSD/cc-pVTZ \fnm[2] & $10.09$\\
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Mk-MRCCSD(T)/cc-pVTZ \fnm[2] & $8.56$\\[0.1cm]
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SUCCSD/cc-pVTZ \fnm[3] & $8.7$\\
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MkCCSD/cc-pVTZ \fnm[3] & $9.6$\\
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RMRCCSD(T)/cc-pVTZ \fnm[3] & $9.5$\\[0.1cm]
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MRCISD/cc-pVTZ \fnm[4] & $8.4$\\
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MRCISD + Q/cc-pVTZ \fnm[4] & $8.8$\\
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MRAQCC/cc-pVTZ \fnm[4] & $8.9$\\[0.1cm]
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CCSDt/cc-pVTZ \fnm[5] & $9.5$\\
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CCSD(T)-h/cc-pVTZ \fnm[5] & $6.8$\\
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CC(t;3)/cc-pVTZ \fnm[5] & $10.0$\\
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\end{tabular}
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\end{ruledtabular}
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\fnt[1]{TBE obtained at the CCSDTQ/aug-cc-pVTZ level in this work.}
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\fnt[2]{From Ref.~\onlinecite{Zhang_2019}.}
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\fnt[3]{From Ref.~\onlinecite{Li_2009}.}
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\fnt[4]{From Ref.~\onlinecite{Eckert-Maksic_2006}.}
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\fnt[5]{From Ref.~\onlinecite{Shen_2012}.}
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\end{table}
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\end{squeezetable}
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%%% %%% %%% %%%
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%%% TABLE I %%%
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%\begin{squeezetable}
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%\begin{table*}
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