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Pierre-Francois Loos 2019-05-26 23:12:06 +02:00
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Manuscript/Ex-srDFT.tex
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@ -415,33 +415,33 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.11 & 0.02 & 0.00 & 0.11 & 0.02 & 0.00
\\ \\
\\ \\
Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02 % Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02
& 0.13 & 0.06 & 0.06 % & 0.13 & 0.06 & 0.06
& 0.11 & 0.04 & 0.05 % & 0.11 & 0.04 & 0.05
& 0.10 & 0.05 & 0.06 % & 0.10 & 0.05 & 0.06
\\ % \\
\\ % \\
Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.00 & 0.08 & 0.05 % Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.00 & 0.08 & 0.05
& 0.15 & 0.12 & 0.07 % & 0.15 & 0.12 & 0.07
& 0.14 & 0.11 & 0.07 % & 0.14 & 0.11 & 0.07
& 0.14 & 0.11 & 0.07 % & 0.14 & 0.11 & 0.07
\\ % \\
& $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & 0.00 & -0.05 & 0.00 % & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & 0.00 & -0.05 & 0.00
& -0.12 & 0.01 & 0.03 % & -0.12 & 0.01 & 0.03
& -0.14 & 0.00 & 0.03 % & -0.14 & 0.00 & 0.03
& -0.14 & 0.01 & 0.03 % & -0.14 & 0.01 & 0.03
\\ % \\
& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.01 & 0.07 & 0.05 % & $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.01 & 0.07 & 0.05
& 0.18 & 0.12 & 0.08 % & 0.18 & 0.12 & 0.08
& 0.20 & 0.13 & 0.08 % & 0.20 & 0.13 & 0.08
& 0.19 & 0.13 & 0.08 % & 0.19 & 0.13 & 0.08
\\ % \\
& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.04 & -0.05 & -0.01 % & $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.04 & -0.05 & -0.01
& 0.07 & 0.02 & 0.03 % & 0.07 & 0.02 & 0.03
& 0.09 & 0.03 & 0.03 % & 0.09 & 0.03 & 0.03
& 0.07 & 0.04 & 0.04 % & 0.07 & 0.04 & 0.04
\\ % \\
\\ % \\
Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02 Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02
& 0.01 & 0.00 & 0.02 & 0.01 & 0.00 & 0.02
& -0.02 & -0.01 & 0.00 & -0.02 & -0.01 & 0.00
@ -609,6 +609,47 @@ The FC density-based correction is used consistently with the FC approximation i
\end{squeezetable} \end{squeezetable}
%%% %%% %%% %%% %%% %%%
\begin{figure}
\includegraphics[width=\linewidth]{CH2}
\caption{Adiabatic excitation energies of methylene for various basis sets and methods.}
\label{fig:CH2}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{NH3}
\caption{Vertical excitation energies of ammonia for various basis sets and methods.}
\label{fig:NH3}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{C2}
\caption{Vertical excitation energies for two doubly-excited states of the carbon dimer for various basis sets and methods.}
\label{fig:C2}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{H2O}
\caption{Vertical excitation energies of water for various basis sets and methods.}
\label{fig:H2O}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{C2H2}
\caption{Vertical excitation energies of acetylene for various basis sets and methods.}
\label{fig:C2H2}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{C2H4}
\caption{Vertical excitation energies of ethylene for various basis sets and methods.}
\label{fig:C2H4}
\end{figure}
\begin{figure}
\includegraphics[width=\linewidth]{CH2O}
\caption{Vertical excitation energies of formaldehyde for various basis sets and methods.}
\label{fig:CH2O}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion} \section{Conclusion}