Reshufling files

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Pierre-Francois Loos 2019-07-01 16:33:12 +02:00
parent 44490ec71f
commit 2adacf4ef2
14 changed files with 8 additions and 8 deletions

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@ -566,7 +566,7 @@ This trend is quite systematic as we shall see below.
%%% FIG 1 %%% %%% FIG 1 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{CH2} \includegraphics[width=\linewidth]{fig1}
\caption{Error in adiabatic excitation energies (in eV) of methylene for various basis sets and methods. \caption{Error in adiabatic excitation energies (in eV) of methylene for various basis sets and methods.
The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV). The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV).
See Table \ref{tab:CH2} for raw data.} See Table \ref{tab:CH2} for raw data.}
@ -726,7 +726,7 @@ However, these results also clearly evidence that special care has to be taken f
%%% FIG 2 %%% %%% FIG 2 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{H2O} \includegraphics[width=\linewidth]{fig2}
\caption{Error in vertical excitation energies (in eV) of water for various basis sets and methods. \caption{Error in vertical excitation energies (in eV) of water for various basis sets and methods.
The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV). The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV).
See the {\SI} for raw data.} See the {\SI} for raw data.}
@ -736,7 +736,7 @@ However, these results also clearly evidence that special care has to be taken f
%%% FIG 3 %%% %%% FIG 3 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{NH3} \includegraphics[width=\linewidth]{fig3}
\caption{Error in vertical excitation energies (in eV) of ammonia for various basis sets and methods. \caption{Error in vertical excitation energies (in eV) of ammonia for various basis sets and methods.
The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV). The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV).
See the {\SI} for raw data.} See the {\SI} for raw data.}
@ -758,7 +758,7 @@ In other words, the UEG on-top pair density used in the $\LDA$ and $\PBEUEG$ fun
%%% FIG 5 %%% %%% FIG 5 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{C2} \includegraphics[width=\linewidth]{fig4}
\caption{Error in vertical excitation energies (in eV) for two doubly-excited states of the carbon dimer for various basis sets and methods. \caption{Error in vertical excitation energies (in eV) for two doubly-excited states of the carbon dimer for various basis sets and methods.
The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV). The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV).
See the {\SI} for raw data.} See the {\SI} for raw data.}
@ -788,9 +788,9 @@ Regarding now the differential effect of the basis-set correction in the special
%%% FIG 4 %%% %%% FIG 4 %%%
\begin{figure*} \begin{figure*}
\includegraphics[height=0.35\linewidth]{C2_mu} \includegraphics[height=0.35\linewidth]{fig5a}
\includegraphics[height=0.35\linewidth]{C2_PBEot} \includegraphics[height=0.35\linewidth]{fig5b}
\includegraphics[height=0.35\linewidth]{C2_n2} \includegraphics[height=0.35\linewidth]{fig5c}
\caption{$\rsmu{}{\Bas}$ (left), $\n{}{\Bas} \be{\text{c,md}}{\sr,\PBEot}$ (center) and $\n{2}{\Bas}$ (right) along the molecular axis ($z$) for the ground state (black curve) and second doubly-excited state (red curve) of \ce{C2} for various basis sets $\Bas$. \caption{$\rsmu{}{\Bas}$ (left), $\n{}{\Bas} \be{\text{c,md}}{\sr,\PBEot}$ (center) and $\n{2}{\Bas}$ (right) along the molecular axis ($z$) for the ground state (black curve) and second doubly-excited state (red curve) of \ce{C2} for various basis sets $\Bas$.
The two electronic states are both of $\Sigma_g^+$ symmetry. The two electronic states are both of $\Sigma_g^+$ symmetry.
The carbon nuclei are located at $z= \pm 1.180$ bohr and are represented by the thin black lines.} The carbon nuclei are located at $z= \pm 1.180$ bohr and are represented by the thin black lines.}
@ -813,7 +813,7 @@ Consistently with the previous examples, the $\LDA$ and $\PBEUEG$ functionals ar
%%% FIG 6 %%% %%% FIG 6 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{C2H4} \includegraphics[width=\linewidth]{fig6}
\caption{Error in vertical excitation energies (in eV) of ethylene for various basis sets and methods. \caption{Error in vertical excitation energies (in eV) of ethylene for various basis sets and methods.
The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV). The green region corresponds to chemical accuracy (i.e., error below 1 {\kcal} or 0.043 eV).
See the {\SI} for raw data.} See the {\SI} for raw data.}

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