diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 8907919..a547cc0 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -3,7 +3,6 @@ \usepackage[version=4]{mhchem} \usepackage{natbib} \bibliographystyle{achemso} - \usepackage[utf8]{inputenc} \usepackage[T1]{fontenc} \usepackage{txfonts} @@ -71,7 +70,7 @@ \title{Reference Energies for Cyclobutadiene: Automerization and Excited States} -\author{Enzo \surname{Monino}*} +\author{Enzo \surname{Monino}} \email{emonino@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \author{Martial \surname{Boggio-Pasqua}} @@ -80,12 +79,12 @@ \affiliation{\LCPQ} \author{Denis \surname{Jacquemin}} \affiliation{\CEISAM} -\author{Pierre-Fran\c{c}ois \surname{Loos}*} +\author{Pierre-Fran\c{c}ois \surname{Loos}} \email{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \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. 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. @@ -157,7 +156,7 @@ Finally, our conclusions are drawn in Sec.~\ref{sec:conclusion}. %%% %%% %%% %%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Methods} +\section{Computational details} \label{sec:compmet} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -275,7 +274,7 @@ Additional tables gathering these TBEs as well as literature data for the autome %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Results \& discussion} +\section{Results and discussion} \label{sec:res} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%