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Pierre-Francois Loos 2021-01-19 15:21:30 +01:00
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Manuscript/sfBSE.tex
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@ -724,7 +724,7 @@ only deviate significantly from zero for short bond length and around the avoide
\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 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 $\text{E}\,{}^1\Sigma_g^+$ (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.
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.
All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference.
The raw data are reported in the {\SI}.