sfBSE-SI figures
This commit is contained in:
parent
d06587f9d0
commit
edf618b11d
BIN
Manuscript/H2_BSE_RHF.pdf
Normal file
BIN
Manuscript/H2_BSE_RHF.pdf
Normal file
Binary file not shown.
BIN
Manuscript/H2_wB97X_D.pdf
Normal file
BIN
Manuscript/H2_wB97X_D.pdf
Normal file
Binary file not shown.
@ -491,23 +491,27 @@ $4.$ & $0 .3189$ & $0 .8867$ & $0 .3328$ & $0 .2172$ & $0 .9453$ & $0 \
|
||||
\end{table*}
|
||||
|
||||
%%% FIG 2 %%%
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.5\linewidth]{H2_CAM_B3LYP}
|
||||
\begin{figure*}
|
||||
|
||||
\includegraphics[width=0.45\linewidth]{H2_CAM_B3LYP}
|
||||
\hspace{0.05\linewidth}
|
||||
\includegraphics[width=0.45\linewidth]{H2_B3LYP}
|
||||
\vspace{0.025\linewidth}
|
||||
\\
|
||||
\includegraphics[width=0.5\linewidth]{H2_B3LYP}
|
||||
\includegraphics[width=0.45\linewidth]{H2_BLYP}
|
||||
\hspace{0.05\linewidth}
|
||||
\includegraphics[width=0.45\linewidth]{H2_WB97X_D}
|
||||
\vspace{0.025\linewidth}
|
||||
\\
|
||||
\includegraphics[width=0.5\linewidth]{H2_BLYP}
|
||||
\includegraphics[width=0.45\linewidth]{H2_dBSE}
|
||||
\hspace{0.05\linewidth}
|
||||
\\
|
||||
\includegraphics[width=0.5\linewidth]{H2_dBSE}
|
||||
|
||||
\caption{
|
||||
Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{F}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)TD-B3LYP (top), (SF-) TD-BLYP (middle), and (SF-)dBSE (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.
|
||||
All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference.
|
||||
\label{fig:H2}}
|
||||
\end{figure}
|
||||
\end{figure*}
|
||||
%%% %%% %%%
|
||||
|
||||
%%% FIG 3 %%%
|
||||
|
Loading…
Reference in New Issue
Block a user