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Manuscript/CBD.tex
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@ -70,7 +70,7 @@
\title{Reference Energies for Cyclobutadiene: Automerization and Excited States} \title{Reference Energies for Cyclobutadiene: Automerization and Excited States}
\author{Enzo \surname{Monino}} \author{Enzo \surname{Monino}*}
\email{emonino@irsamc.ups-tlse.fr} \email{emonino@irsamc.ups-tlse.fr}
\affiliation{\LCPQ} \affiliation{\LCPQ}
\author{Martial \surname{Boggio-Pasqua}} \author{Martial \surname{Boggio-Pasqua}}
@ -79,12 +79,12 @@
\affiliation{\LCPQ} \affiliation{\LCPQ}
\author{Denis \surname{Jacquemin}} \author{Denis \surname{Jacquemin}}
\affiliation{\CEISAM} \affiliation{\CEISAM}
\author{Pierre-Fran\c{c}ois \surname{Loos}} \author{Pierre-Fran\c{c}ois \surname{Loos}*}
\email{loos@irsamc.ups-tlse.fr} \email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ} \affiliation{\LCPQ}
\begin{abstract} \begin{abstract}
\section*{Abstract} \textbf{Abstract:}
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods.
Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the $D_{2h}$ rectangular arrangement, the ground and excited states of cyclobutadiene exhibit multi-configurational characters and single-reference methods, such as \alert{standard} adiabatic time-dependent density-functional theory (TD-DFT) or \alert{standard} equation-of-motion coupled cluster (EOM-CC), are notoriously known to struggle in such situations. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the $D_{2h}$ rectangular arrangement, the ground and excited states of cyclobutadiene exhibit multi-configurational characters and single-reference methods, such as \alert{standard} adiabatic time-dependent density-functional theory (TD-DFT) or \alert{standard} equation-of-motion coupled cluster (EOM-CC), are notoriously known to struggle in such situations.
In this work, using a large panel of methods and basis sets, we provide an extensive computational study of the automerization barrier (defined as the difference between the square and rectangular ground-state energies) and the vertical excitation energies at $D_{2h}$ and $D_{4h}$ equilibrium structures. In this work, using a large panel of methods and basis sets, we provide an extensive computational study of the automerization barrier (defined as the difference between the square and rectangular ground-state energies) and the vertical excitation energies at $D_{2h}$ and $D_{4h}$ equilibrium structures.
@ -156,7 +156,7 @@ Finally, our conclusions are drawn in Sec.~\ref{sec:conclusion}.
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\section{Computational details} \section{Methods}
\label{sec:compmet} \label{sec:compmet}
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@ -274,7 +274,7 @@ Additional tables gathering these TBEs as well as literature data for the autome
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\section{Results and discussion} \section{Results \& discussion}
\label{sec:res} \label{sec:res}
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