diff --git a/Manuscript/C2.pdf b/Manuscript/C2.pdf new file mode 100644 index 0000000..fcbd022 Binary files /dev/null and b/Manuscript/C2.pdf differ diff --git a/Manuscript/C2H2.pdf b/Manuscript/C2H2.pdf new file mode 100644 index 0000000..ed7069f Binary files /dev/null and b/Manuscript/C2H2.pdf differ diff --git a/Manuscript/C2H4.pdf b/Manuscript/C2H4.pdf new file mode 100644 index 0000000..eed5b1a Binary files /dev/null and b/Manuscript/C2H4.pdf differ diff --git a/Manuscript/CH2.pdf b/Manuscript/CH2.pdf new file mode 100644 index 0000000..c787c2d Binary files /dev/null and b/Manuscript/CH2.pdf differ diff --git a/Manuscript/CH2O.pdf b/Manuscript/CH2O.pdf new file mode 100644 index 0000000..31ea83b Binary files /dev/null and b/Manuscript/CH2O.pdf differ diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index 81eeff7..65806da 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -415,33 +415,33 @@ The FC density-based correction is used consistently with the FC approximation i & 0.11 & 0.02 & 0.00 \\ \\ - Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02 - & 0.13 & 0.06 & 0.06 - & 0.11 & 0.04 & 0.05 - & 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 - & 0.15 & 0.12 & 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 - & -0.12 & 0.01 & 0.03 - & -0.14 & 0.00 & 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 - & 0.18 & 0.12 & 0.08 - & 0.20 & 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 - & 0.07 & 0.02 & 0.03 - & 0.09 & 0.03 & 0.03 - & 0.07 & 0.04 & 0.04 - \\ - \\ +% Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02 +% & 0.13 & 0.06 & 0.06 +% & 0.11 & 0.04 & 0.05 +% & 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 +% & 0.15 & 0.12 & 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 +% & -0.12 & 0.01 & 0.03 +% & -0.14 & 0.00 & 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 +% & 0.18 & 0.12 & 0.08 +% & 0.20 & 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 +% & 0.07 & 0.02 & 0.03 +% & 0.09 & 0.03 & 0.03 +% & 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 & 0.01 & 0.00 & 0.02 & -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} %%% %%% %%% +\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}