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clean up and some additional corrections

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Pierre-Francois Loos 2022-06-12 15:44:00 +02:00
parent ad2a1faff9
commit aae98d344d
3 changed files with 15 additions and 12 deletions
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5
Manuscript/CBD.tex
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@ -91,6 +91,11 @@ In this work, using a large panel of methods and basis sets, we provide an exten
In particular, selected configuration interaction (SCI), multi-reference perturbation theory (CASSCF, CASPT2, and NEVPT2), and coupled-cluster (CCSD, CC3, CCSDT, CC4, and CCSDTQ) calculations are performed.
The spin-flip formalism, which is known to provide a qualitatively correct description of these diradical states, is also tested within TD-DFT (combined with numerous exchange-correlation functionals) and the algebraic diagrammatic construction [ADC(2)-s, ADC(2)-x, and ADC(3)] schemes.
A theoretical best estimate is defined for the automerization barrier and for each vertical transition energy.
\bigskip
\begin{center}
\boxed{\includegraphics[width=0.4\linewidth]{TOC}}
\end{center}
\bigskip
\end{abstract}
\maketitle

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Manuscript/MOs.png
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22
Manuscript/sup-CBD.tex
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@ -182,8 +182,8 @@ Thus, whatever the orientation of the molecule, we will face the same problem fo
Note that in the case of the SF formalism, these three singlet states should all be described correctly if one takes the $1 ^3A_{2g}$ state as a reference high spin state, whatever the orientation.
\begin{figure}
\includegraphics[width=\textwidth]{MOs}
\caption{Standard vs non-standard orientation}
\includegraphics[width=\textwidth]{figs1}
\caption{Standard vs non-standard orientations.}
\label{fig:sym}
\end{figure}
@ -193,7 +193,6 @@ Note that in the case of the SF formalism, these three singlet states should all
Note that AB stands for the automerization barrier and is reported in \si{\kcalmol}.
The numbers reported in parenthesis are the percentage of single excitations involved in the transition ($\%T_1$) calculated at the CC3/aug-cc-pVTZ level.
The values between square brackets have been obtained by extrapolation via the procedure described in the corresponding footnote.}
%\hl{On which geoms ? You give 2 pairs on previous page, but we are not sure which one are used here}}
\label{tab:TBE}
\begin{ruledtabular}
\begin{tabular}{lrrrrrrr}
@ -247,8 +246,6 @@ Literature & $8.53$\fnm[3] & $1.573$\fnm[3] & $3.208$\fnm[3] & $4.247$\fnm[3] &
\end{ruledtabular}
\fnt[1]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
% \fnt[2]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
% \fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
\fnt[2]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[3]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[4]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
@ -266,11 +263,8 @@ Literature & $8.53$\fnm[3] & $1.573$\fnm[3] & $3.208$\fnm[3] & $4.247$\fnm[3] &
%%% %%% %%% %%%
\begin{table}
\caption{Automerization energy (in \si{\kcalmol}) of CBD computed at various levels of theory.}
% \label{}
\begin{ruledtabular}
\begin{tabular}{lcr}
% & \mc{4}{c}{Basis sets} \\
% \cline{2-5}
Level of theory & Automerization barrier & Reference \\
& (\kcalmol) & \\
\hline
@ -296,7 +290,6 @@ Literature & $8.53$\fnm[3] & $1.573$\fnm[3] & $3.208$\fnm[3] & $4.247$\fnm[3] &
%%%%%%%%%%%%%%%%%%%%%%%%
\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.}
%\hl{same comment as for Table I}
% \label{tab:Ssquare}
\begin{ruledtabular}
\begin{tabular}{lrrrrrr}
@ -378,13 +371,19 @@ CASPT2(12,12) &6-31+G(d)& $1.508$ & $3.407$ & $4.099$ \\
& aug-cc-pVDZ & $1.489$ & $3.256$ & $4.044$ \\
& aug-cc-pVTZ & $1.480$ & $3.183$ & $4.043$ \\
& aug-cc-pVQZ & $1.482$ & $3.163$ & $4.047$ \\[0.1cm]
\end{tabular}
SC-NEVPT2(12,12) &6-31+G(d)& $1.522$ & $3.409$ & $4.130$ \\
& aug-cc-pVDZ & $1.511$ & $3.266$ & $4.093$ \\
& aug-cc-pVTZ & $1.501$ & $3.188$ & $4.086$ \\
& aug-cc-pVQZ & $1.503$ & $3.167$ & $4.088$ \\[0.1cm]
PC-NEVPT2(12,12) &6-31+G(d)& $1.487$ & $3.296$ & $4.103$ \\
& aug-cc-pVDZ & $1.472$ & $3.141$ & $4.064$ \\
& aug-cc-pVTZ & $1.462$ & $3.063$ & $4.056$ \\
\end{tabular}
\end{ruledtabular}
\end{table}
%%% %%% %%% %%%
%%% TABLE V %%%
\begin{squeezetable}
\begin{table}
\caption{
Vertical excitation energies (with respect to the {\sBoneg} ground state) obtained with multireference methods for the {\Atwog}, {\Aoneg}, and {\Btwog} states of CBD at the {\Dfour} square-planar equilibrium geometry of the {\Atwog} state.
@ -440,7 +439,6 @@ PC-NEVPT2(12,12) & 6-31+G(d) & $0.189$ & $1.579$ & $2.020$ \\
\end{tabular}
\end{ruledtabular}
\end{table}
\end{squeezetable}
%%% %%% %%% %%%
\clearpage