diff --git a/BSEdyn.tex b/BSEdyn.tex index 7edfc08..887dde1 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -681,6 +681,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof \caption{ Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory. The dynamical correction is computed in the TDA. + CT and R stand respectively for charge transfer and Rydberg. \label{tab:BigTabSi} } \begin{ruledtabular} @@ -691,7 +692,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$} & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\ \hline - \ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & 13.42 & 8.29 & 8.18 & -0.11 & 1.010 & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ + \ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & & & & & & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ \\ \ce{H2O} & $^1B_1(n \ra 3s)$ & 13.58 & 8.09 & 8.00 & -0.09 & 1.007 & & & & & & 7.62 & 7.18 & 7.60 & 7.23 & 7.65 \\ & $^1A_2(n \ra 3p)$ & & 9.79 & 9.72 & -0.07 & 1.005 & & & & & & 9.41 & 8.84 & 9.36 & 8.89 & 9.43 \\ @@ -712,9 +713,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof & $^1\Sigma^+$(R) & & 12.39 & 12.37 & -0.02 & 1.003 & & & & & & 11.71 & 11.83 & 11.75 & 11.63 & 11.49 \\ & $^1\Pi$(R) & & 12.37 & 12.32 & -0.05 & 1.004 & & & & & & 12.06 & 12.03 & 11.96 & 11.83 & 11.69 \\ \\ - \ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & & & & & & & & & & & 7.35 & 7.34 & 7.42 & 7.29 & 7.35 \\ - & $^1B_{1u}(\pi \ra \pis)$ & & & & & & & & & & & 7.95 & 7.91 & 8.02 & 7.92 & 7.91 \\ - & $^1B_{1g}(\pi \ra 3p)$ & & & & & & & & & & & 8.01 & 7.99 & 8.08 & 7.95 & 8.03 \\ + \ce{HNO} & $^1A''(n \ra \pis)$ & 11.71 & 2.46 & 1.98 & -0.48 & 1.035 & & & & & & 1.80 & 1.68 & 1.76 & 1.74 & 1.75 \\ + & $^1A'$(R) & & 7.05 & 7.01 & -0.037 & 1.003 & & & & & & 5.81 & 5.73 & 6.30 & 5.72 & 6.26 \\ + \\ + \ce{C2H4} & $^1B_{3u}(\pi \ra 3s)$ & 11.49 & 7.64 & & & & & & & & & 7.35 & 7.34 & 7.42 & 7.29 & 7.35 \\ + & $^1B_{1u}(\pi \ra \pis)$ & & 8.18 & & & & & & & & & 7.95 & 7.91 & 8.02 & 7.92 & 7.91 \\ + & $^1B_{1g}(\pi \ra 3p)$ & & 8.29 & & & & & & & & & 8.01 & 7.99 & 8.08 & 7.95 & 8.03 \\ \\ \ce{CH2O} & $^1A_2(n \ra \pis)$ & 12.00 & 5.03 & 4.68 & -0.35 & 1.027 & & & & & & 4.04 & 3.92 & 4.01 & 4.07 & 3.97 \\ & $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & & & & & & 6.64 & 6.50 & 7.23 & 6.56 & 7.18 \\ @@ -757,9 +761,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof & $^3\Sigma_u^-(\pi \ra \pis)$ & & 10.79 & 10.38 & -0.42 & 1.034 & & & & & & 10.10 & 10.01 & 9.81 & 10.27 & 9.82 \\ & $^3\Sigma_u^+$(R) & & 11.48 & 11.38 & -0.10 & 1.010 & & & & & & 10.98 & 10.83 & 10.71 & 10.60 & 10.45 \\ \\ - \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & & & & & & & & & & & 4.62 & 4.59 & 4.46 & 4.59 & 4.53 \\ - & $^3B_{3u}(\pi \ra 3s)$ & & & & & & & & & & & 7.26 & 7.23 & 7.29 & 7.19 & 7.24 \\ - & $^3B_{1g}(\pi \ra 3p)$ & & & & & & & & & & & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ + \ce{HNO} & $^3A''(n \ra \pis)$ & 11.71 & 3.05 & 2.35 & -0.71 & 1.069 & & & & & & 0.91 & 0.78 & 0.85 & 0.84 & 0.88 \\ + & $^3A'(\pi \ra \pis)$ & & 6.69 & 6.70 & 0.01 & 1.000 & & & & & & 5.72 & 5.46 & 5.49 & 5.44 & 5.59 \\ + \\ + \ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & & & & & & & & & & 4.62 & 4.59 & 4.46 & 4.59 & 4.53 \\ + & $^3B_{3u}(\pi \ra 3s)$ & & & & & & & & & & & 7.26 & 7.23 & 7.29 & 7.19 & 7.24 \\ + & $^3B_{1g}(\pi \ra 3p)$ & & & & & & & & & & & 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\ \\ \ce{CH2O} & $^3A_2(n \ra \pis)$ & 12.00 & 5.53 & 5.05 & -0.47 & 1.049 & & & & & & 3.58 & 3.46 & 3.56 & 3.59 & 3.57 \\ & $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & & & & & & 6.27 & 6.20 & 5.97 & 6.30 & 6.05 \\ @@ -772,23 +779,23 @@ All the BSE calculations have been performed with our locally developed $GW$ sof \end{table*} %%% TABLE III %%% -\begin{table} - \caption{ - Excitation energies (in eV) of CN3 obtained with the aug-cc-pVDZ basis set at various levels of theory. - %$\Eg^{\GW} = 13.79$ eV. - \label{tab:CN3} - } - \begin{ruledtabular} - \begin{tabular}{lcc} - & \mc{2}{c}{Excitation} \\ - Method & $^1B_2(\pi \ra \pis)$ & $^3B_2(\pi \ra \pis)$ \\ - \hline - BSE@{\GOWO}@HF & 7.66 & 6.52 \\ - dBSE(TDA)@{\GOWO}@HF & 7.51 & 6.11 \\ - FCI & 7.14 & 5.47 \\ - \end{tabular} - \end{ruledtabular} -\end{table} +%\begin{table} +% \caption{ +% Excitation energies (in eV) of CN3 obtained with the aug-cc-pVDZ basis set at various levels of theory. +% %$\Eg^{\GW} = 13.79$ eV. +% \label{tab:CN3} +% } +% \begin{ruledtabular} +% \begin{tabular}{lcc} +% & \mc{2}{c}{Excitation} \\ +% Method & $^1B_2(\pi \ra \pis)$ & $^3B_2(\pi \ra \pis)$ \\ +% \hline +% BSE@{\GOWO}@HF & 7.66 & 6.52 \\ +% dBSE(TDA)@{\GOWO}@HF & 7.51 & 6.11 \\ +% FCI & 7.14 & 5.47 \\ +% \end{tabular} +% \end{ruledtabular} +%\end{table} %%%%%%%%%%%%%%%%%%%%%%%% \section{Conclusion} @@ -805,9 +812,9 @@ Funding from the \textit{``Centre National de la Recherche Scientifique''} is ac This work has also been supported through the EUR grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''.}} %%%%%%%%%%%%%%%%%%%%%%%% -\section*{Supporting Information} +%\section*{Supporting Information} %%%%%%%%%%%%%%%%%%%%%%%% -See {\SI} for plenty of stuff +%See {\SI} for plenty of stuff \bibliography{BSEdyn}