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EnzoMonino 2022-06-04 17:04:42 +02:00
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Manuscript/CBD.tex
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\usepackage[version=4]{mhchem} \usepackage[version=4]{mhchem}
\usepackage{natbib} \usepackage{natbib}
\bibliographystyle{achemso} \bibliographystyle{achemso}
\usepackage[utf8]{inputenc} \usepackage[utf8]{inputenc}
\usepackage[T1]{fontenc} \usepackage[T1]{fontenc}
\usepackage{txfonts} \usepackage{txfonts}
@ -71,7 +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}}
@ -80,12 +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}
\textbf{Abstract:} \section*{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.
@ -157,7 +156,7 @@ Finally, our conclusions are drawn in Sec.~\ref{sec:conclusion}.
%%% %%% %%% %%% %%% %%% %%% %%%
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\section{Methods} \section{Computational details}
\label{sec:compmet} \label{sec:compmet}
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@ -275,7 +274,7 @@ Additional tables gathering these TBEs as well as literature data for the autome
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\section{Results \& discussion} \section{Results and discussion}
\label{sec:res} \label{sec:res}
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