diff --git a/Manuscript/H2_BHHLYP_S2.pdf b/Manuscript/H2_BHHLYP_S2.pdf new file mode 100644 index 0000000..142bdf0 Binary files /dev/null and b/Manuscript/H2_BHHLYP_S2.pdf differ diff --git a/Manuscript/H2_BSE_S2.pdf b/Manuscript/H2_BSE_S2.pdf new file mode 100644 index 0000000..b09f521 Binary files /dev/null and b/Manuscript/H2_BSE_S2.pdf differ diff --git a/Manuscript/H2_CIS_S2.pdf b/Manuscript/H2_CIS_S2.pdf new file mode 100644 index 0000000..8076ae1 Binary files /dev/null and b/Manuscript/H2_CIS_S2.pdf differ diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index 06e8e76..2978d81 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -709,17 +709,20 @@ Remarkably, SF-BSE shows a good agreement with EOM-CCSD for the $\text{F}\,{}^1\ A similar graph comparing (SF-)dBSE and EOM-CCSD excitation energies can be found in the {\SI} where it is shown that dynamical effects do not affect the present conclusions. %%% FIG 2 %%% -\begin{figure} - \includegraphics[width=\linewidth]{H2_CIS.pdf} - \includegraphics[width=\linewidth]{H2_BHHLYP.pdf} - \includegraphics[width=\linewidth]{H2_BSE.pdf} +\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} \caption{ - Excitation energies of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{E}\,{}^1\Sigma_g^+$ (blue) states (with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state) 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. + 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. All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference. The raw data are reported in the {\SI}. \label{fig:H2}} -\end{figure} +\end{figure*} %%% %%% %%% %===============================