diff --git a/Manuscript/Be.pdf b/Manuscript/fig1.pdf similarity index 100% rename from Manuscript/Be.pdf rename to Manuscript/fig1.pdf diff --git a/Manuscript/H2_CIS.pdf b/Manuscript/fig2a.pdf similarity index 100% rename from Manuscript/H2_CIS.pdf rename to Manuscript/fig2a.pdf diff --git a/Manuscript/H2_CIS_S2.pdf b/Manuscript/fig2b.pdf similarity index 100% rename from Manuscript/H2_CIS_S2.pdf rename to Manuscript/fig2b.pdf diff --git a/Manuscript/H2_BHHLYP.pdf b/Manuscript/fig2c.pdf similarity index 100% rename from Manuscript/H2_BHHLYP.pdf rename to Manuscript/fig2c.pdf diff --git a/Manuscript/H2_BHHLYP_S2.pdf b/Manuscript/fig2d.pdf similarity index 100% rename from Manuscript/H2_BHHLYP_S2.pdf rename to Manuscript/fig2d.pdf diff --git a/Manuscript/H2_BSE.pdf b/Manuscript/fig2e.pdf similarity index 100% rename from Manuscript/H2_BSE.pdf rename to Manuscript/fig2e.pdf diff --git a/Manuscript/H2_BSE_S2.pdf b/Manuscript/fig2f.pdf similarity index 100% rename from Manuscript/H2_BSE_S2.pdf rename to Manuscript/fig2f.pdf diff --git a/Manuscript/CBD_D2h.pdf b/Manuscript/fig3a.pdf similarity index 100% rename from Manuscript/CBD_D2h.pdf rename to Manuscript/fig3a.pdf diff --git a/Manuscript/CBD_D4h.pdf b/Manuscript/fig3b.pdf similarity index 100% rename from Manuscript/CBD_D4h.pdf rename to Manuscript/fig3b.pdf diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index 267a586..acdafb5 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -839,7 +839,7 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to %%% FIG 1 %%% \begin{figure} - \includegraphics[width=\linewidth]{Be} + \includegraphics[width=\linewidth]{fig1} \caption{ Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained with the 6-31G basis for various levels of theory: SF-TD-DFT \cite{Casanova_2020} (red), SF-CIS \cite{Krylov_2001a} (purple), SF-BSE (blue), SF-ADC (orange), and FCI \cite{Krylov_2001a} (black). @@ -891,19 +891,19 @@ only deviate significantly from zero for short bond length and around the avoide %%% FIG 2 %%% \begin{figure*} - \includegraphics[width=0.45\linewidth]{H2_CIS} + \includegraphics[width=0.45\linewidth]{fig2a} \hspace{0.05\linewidth} - \includegraphics[width=0.45\linewidth]{H2_CIS_S2} + \includegraphics[width=0.45\linewidth]{fig2b} \vspace{0.025\linewidth} \\ - \includegraphics[width=0.45\linewidth]{H2_BHHLYP} + \includegraphics[width=0.45\linewidth]{fig2c} \hspace{0.05\linewidth} - \includegraphics[width=0.45\linewidth]{H2_BHHLYP_S2} + \includegraphics[width=0.45\linewidth]{fig2d} \vspace{0.025\linewidth} \\ - \includegraphics[width=0.45\linewidth]{H2_BSE} + \includegraphics[width=0.45\linewidth]{fig2e} \hspace{0.05\linewidth} - \includegraphics[width=0.45\linewidth]{H2_BSE_S2} + \includegraphics[width=0.45\linewidth]{fig2f} \caption{ Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state (left) and expectation value of the spin operator $\expval{\hS^2}$ (right) 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-)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. @@ -950,9 +950,9 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels. %%% FIG 3 %%% \begin{figure*} - \includegraphics[width=0.45\linewidth]{CBD_D2h} + \includegraphics[width=0.45\linewidth]{fig3a} \hspace{0.05\linewidth} - \includegraphics[width=0.45\linewidth]{CBD_D4h} + \includegraphics[width=0.45\linewidth]{fig3b} \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).