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S2 figures

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Pierre-Francois Loos 2021-01-19 11:52:37 +01:00
parent 326c8058b0
commit c26e52bf23
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Manuscript/H2_BHHLYP_S2.pdf
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Manuscript/sfBSE.tex
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@ -710,12 +710,17 @@ A similar graph comparing (SF-)dBSE and EOM-CCSD excitation energies can be foun
%%% FIG 2 %%%
\begin{figure*}
\includegraphics[width=0.45\linewidth]{H2_CIS}
\includegraphics[width=0.45\linewidth]{H2_CIS_S2}
\includegraphics[width=0.45\linewidth]{H2_BHHLYP}
\includegraphics[width=0.45\linewidth]{H2_BHHLYP_S2}
\includegraphics[width=0.45\linewidth]{H2_BSE}
\includegraphics[width=0.45\linewidth]{H2_BSE_S2}
\includegraphics[width=0.4\linewidth]{H2_CIS}
\hspace{0.05\linewidth}
\includegraphics[width=0.4\linewidth]{H2_CIS_S2}
\\
\includegraphics[width=0.4\linewidth]{H2_BHHLYP}
\hspace{0.05\linewidth}
\includegraphics[width=0.4\linewidth]{H2_BHHLYP_S2}
\\
\includegraphics[width=0.4\linewidth]{H2_BSE}
\hspace{0.05\linewidth}
\includegraphics[width=0.4\linewidth]{H2_BSE_S2}
\caption{
Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state (left) and $\expval*{\hS^2}$ (right) of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{E}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)CIS (top), (SF-)TD-BH\&HLYP (middle), and (SF-)BSE (bottom) levels of theory.
The reference EOM-CCSD excitation energies are represented as solid lines, while the results obtained with and without spin-flip are represented as dashed and dotted lines, respectively.
@ -759,8 +764,9 @@ Then, CBD stands as an excellent example for which dynamical corrections are nec
%%% FIG 3 %%%
\begin{figure*}
\includegraphics[width=0.45\linewidth]{CBD_D2h}
\includegraphics[width=0.45\linewidth]{CBD_D4h}
\includegraphics[width=0.4\linewidth]{CBD_D2h}
\hspace{0.05\linewidth}
\includegraphics[width=0.4\linewidth]{CBD_D4h}
\caption{
Vertical excitation energies of CBD.
Left: $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{1g}$ states at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state (see Table \ref{tab:CBD_D2h} for the raw data).