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Pierre-Francois Loos 2021-01-21 12:53:16 +01:00
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Manuscript/Be.pdf → Manuscript/fig1.pdf
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Manuscript/H2_CIS.pdf → Manuscript/fig2a.pdf
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Manuscript/H2_CIS_S2.pdf → Manuscript/fig2b.pdf
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Manuscript/H2_BHHLYP.pdf → Manuscript/fig2c.pdf
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Manuscript/H2_BHHLYP_S2.pdf → Manuscript/fig2d.pdf
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Manuscript/H2_BSE.pdf → Manuscript/fig2e.pdf
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Manuscript/H2_BSE_S2.pdf → Manuscript/fig2f.pdf
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Manuscript/CBD_D2h.pdf → Manuscript/fig3a.pdf
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Manuscript/CBD_D4h.pdf → Manuscript/fig3b.pdf
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Manuscript/sfBSE.tex
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@ -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).