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butadiene

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Pierre-Francois Loos 2020-06-08 08:44:03 +02:00
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2 changed files with 6288 additions and 13 deletions
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BSEdyn.tex
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@ -878,13 +878,13 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 8.01 & 7.99 & 8.08 & 7.95 & 8.08 \\
% & 7.18 & 7.45 & 7.47 & 7.54 & 8.15 \\
\\
\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 & 3.98 \\
& $^1B_2(n \ra 3s)$* & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\
& $^1B_2(n \ra 3p)$* & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\
& $^1A_1(n \ra 3p)$* & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\
& $^1A_2(n \ra 3p)$* & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\
& $^1B_1(\si \ra \pis)$* & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\
& $^1A_1(\pi \ra \pis)$* & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\
\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 & 3.98 \\
& $^1B_2(n \ra 3s)$ & & 7.87 & 7.85 & -0.02 & 1.001 & 6.64 & 6.50 & 7.23 & 6.56 & 7.23 \\
& $^1B_2(n \ra 3p)$ & & 8.76 & 8.72 & -0.04 & 1.003 & 7.56 & 7.53 & 8.12 & 7.57 & 8.13 \\
& $^1A_1(n \ra 3p)$ & & 8.85 & 8.84 & -0.01 & 1.000 & 8.16 & 7.47 & 8.21 & 7.52 & 8.23 \\
& $^1A_2(n \ra 3p)$ & & 8.87 & 8.85 & -0.02 & 1.002 & 8.04 & 7.99 & 8.65 & 8.04 & 8.67 \\
& $^1B_1(\si \ra \pis)$ & & 10.18 & 9.77 & -0.42 & 1.032 & 9.38 & 9.17 & 9.28 & 9.32 & 9.22 \\
& $^1A_1(\pi \ra \pis)$ & & 10.05 & 9.81 & -0.24 & 1.026 & 9.08 & 9.46 & 9.67 & 9.54 & 9.43 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
@ -951,12 +951,12 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 7.97 & 7.95 & 8.03 & 7.91 & 7.98 \\
% & 7.14 & 7.34 & 7.46 & 7.45 & 7.53 \\
\\
\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 & 3.58 \\
& $^3A_1(\pi \ra \pis)$* & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\
& $^3B_2(n \ra 3s)$* & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\
& $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\
& $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\
& $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\
\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 & 3.58 \\
& $^3A_1(\pi \ra \pis)$ & & 8.15 & 7.32 & -0.83 & 1.067 & 6.27 & 6.20 & 5.97 & 6.30 & 6.06 \\
& $^3B_2(n \ra 3s)$ & & 7.51 & 7.54 & 0.03 & 0.994 & 6.66 & 6.39 & 7.08 & 6.44 & 7.06 \\
% & $^3B_2(n \ra 3p)$* & & 8.62 & 8.61 & -0.00 & 0.998 & 7.52 & 7.41 & 7.94 & 7.45 & 7.94 \\
% & $^3A_1(n \ra 3p)$* & & 8.75 & 8.69 & -0.06 & 1.007 & 7.68 & 7.40 & 8.09 & 7.44 & 8.10 \\
% & $^3B_1(n \ra 3d)$* & & 8.82 & 8.82 & -0.01 & 1.000 & 8.57 & 8.39 & 8.43 & 8.52 & 8.42 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
@ -969,6 +969,39 @@ For each excitation, we report the static and dynamic excitation energies, $\Om{
As one can see in Tables \ref{tab:BigTabSi} and \ref{tab:BigTabTr}, the value of $Z_s$ is always quite close to unity which shows that the perturbative expansion behaves nicely, and that a first-order correction is probably quite a good estimate of the non-perturbative result.
Moreover, we have observed that an iterative, self-consistent resolution [where the dynamically-corrected excitation energies are re-injected in Eq.~\eqref{eq:Om1}] yields basically the same results as its (cheaper) renormalized version.
%%% TABLE I %%%
%\begin{squeezetable}
\begin{table*}
\caption{
Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVDZ basis set computed at various levels of theory.
The dynamical correction is computed in the dTDA.
V and R stand for valence and Rydberg, respectively.
\label{tab:BigTabSi}
}
\begin{ruledtabular}
\begin{tabular}{lldddddd}
& & \mc{5}{c}{BSE@{\GOWO}@HF} \\
\cline{3-7}
Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$} & \tabc{TBE} \\
\hline
streptocyanine & $^1B_2(\pi \ra \pis)$ & 7.66 & 7.51 & -0.15 & 1.019 & 7.13 \\
& $^3B_2(\pi \ra \pis)$ & 6.52 & 6.11 & -0.41 & 1.042 & 5.52 \\
\\
diacetylene & $^1\Sigma_u^-(\pi \ra \pis)$ \\
& $^1\Delta_u(\pi \ra \pis)$ \\
& $^3\Sigma_u^+(\pi \ra \pis)$ \\
& $^3\Delta_u(\pi \ra \pis)$ \\
\\
butadiene & $^1B_u(\pi \ra \pis)$ \\
& $^1B_g(\pi \ra 3s)$ \\
& $^1A_g(\pi \ra \pis)$ \\
acrolein & \\
glyoxal & \\
\end{tabular}
\end{ruledtabular}
\end{table*}
%\end{squeezetable}
%%% TABLE III %%%
%\begin{table}
% \caption{

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Data/butadiene_aVDZ.out Normal file
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