reorder figs Sup Inf

Manuscript/sup.tex

@@ -70,20 +70,6 @@
 % Title
 \maketitle
 
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{Computational details}}
-%\label{sec:comp_details}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-
-Vibrational frequencies and equilibrium geometries were obtained by fitting the computed potential energy curves limited to the Franck-Condon region with a Morse potential.
-The following intervals have been considered for the fitting:
-\SI{0.8}{\angstrom} to \SI{1.3}{\angstrom} (\ce{HF}),
-\SI{1.25}{\angstrom} to \SI{1.65}{\angstrom} (\ce{F2}),
-\SI{2.2}{\bohr} to \SI{2.9}{\bohr} (ethylene),
-\SI{0.95}{\angstrom} to \SI{1.3}{\angstrom} (\ce{N2}),
-\SI{1.45}{\bohr} to \SI{1.95}{\bohr} (\ce{H4}),
-\SI{1.6}{\bohr} to \SI{2.05}{\bohr} (\ce{H8}).
-
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %\section{Equilibrium geometry of ethylene}
 %\label{sec:ethylene}
@@ -100,6 +86,58 @@ Equilibrium geometry of ethylene, in atomic units.
 	H &  0.00000000 &         -2.32345976 &         -1.74287672 \\
 \end{tabular}
 
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\section{\ce{Computational details}}
+%\label{sec:comp_details}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+Vibrational frequencies and equilibrium geometries were obtained by fitting the computed potential energy curves at the Franck-Condon region with a Morse potential.
+The following intervals have been considered for the fitting:
+\SI{0.8}{\angstrom} to \SI{1.3}{\angstrom} (\ce{HF}),
+\SI{1.25}{\angstrom} to \SI{1.65}{\angstrom} (\ce{F2}),
+\SI{2.2}{\bohr} to \SI{2.9}{\bohr} (ethylene),
+\SI{0.95}{\angstrom} to \SI{1.3}{\angstrom} (\ce{N2}),
+\SI{1.45}{\bohr} to \SI{1.95}{\bohr} (\ce{H4}),
+\SI{1.6}{\bohr} to \SI{2.05}{\bohr} (\ce{H8}).
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\section{\ce{HF}, different basis sets}
+%\label{sec:HF_basis}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{plot_pes_HF}
+	\caption{Potential energy curves (top) and energy differences with respect to FCI (bottom), for dissociation of \ce{HF},
+	according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green),
+	with Hartree-Fock orbitals, 
+	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.
+        }
+        \label{fig:plot_pes_HF}
+\end{figure}
+
+\begin{figure}[h!]
+\includegraphics[width=\linewidth]{freq_HF}
+	\caption{Non-parallelity error (left), vibrational frequencies (center), and equilibrium geometries (right) of \ce{HF},
+	as function of the number of determinants,
+	according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green),
+        with Hartree-Fock orbitals,
+	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.}
+        \label{fig:freq_HF}
+\end{figure}
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\section{Distance error}
+%\label{sec:distance}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\begin{figure}[h!]
+\includegraphics[width=0.8\linewidth]{plot_distance}
+        \caption{Distance errors as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green),
+        with Hartree-Fock orbitals.
+        }
+        \label{fig:plot_distance}
+\end{figure}
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %\section{oo-CI}
 %\label{sec:oo-CI}
@@ -149,31 +187,6 @@ Equilibrium geometry of ethylene, in atomic units.
         \label{fig:plot_pes}
 \end{figure}
 
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%\section{\ce{HF}, different basis sets}
-%\label{sec:HF_basis}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{plot_pes_HF}
-	\caption{Potential energy curves (top) and energy differences with respect to FCI (bottom), for dissociation of \ce{HF},
-	according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green),
-	with Hartree-Fock orbitals, 
-	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.
-        }
-        \label{fig:plot_pes_HF}
-\end{figure}
-
-\begin{figure}[h!]
-\includegraphics[width=\linewidth]{freq_HF}
-	\caption{Non-parallelity error (left), vibrational frequencies (center), and equilibrium geometries (right) of \ce{HF},
-	as function of the number of determinants,
-	according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and hierarchy-based CI (green),
-        with Hartree-Fock orbitals,
-	and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.}
-        \label{fig:freq_HF}
-\end{figure}
-
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %\section{\ce{HF}}
 %\label{sec:HF}