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EnzoMonino 2021-01-14 08:22:43 +01:00
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Manuscript/H2_BSE_RHF.pdf Normal file
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Manuscript/H2_BSE_RHF.png
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Manuscript/sfBSE.tex
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@ -761,9 +761,9 @@ In the last panel we have results for BSE calculation with and without spin-flip
\begin{figure*}
\includegraphics[width=0.49\linewidth]{H2_CIS.png}
\includegraphics[width=0.49\linewidth]{H2_TDDFT.png}
\includegraphics[width=0.49\linewidth]{H2_BSE_RHF.png}
\includegraphics[width=0.49\linewidth]{H2_CIS.pdf}
\includegraphics[width=0.49\linewidth]{H2_TDDFT.pdf}
\includegraphics[width=0.49\linewidth]{H2_BSE_RHF.pdf}
\caption{
Excitation energies of the three states of interest [with respect to the singlet ground state] of \ce{H2} obtained with the cc-pVQZ basis. Three sets of curves are drawn, the solid curves are the references (EOM-CCSD), the dashed curves are obtained with spin-flip method and the dotted curves are obtained without using spin-flip. The left panel shows CIS results, the right panel shows TD-BHHLYP results and the last panel shows the BSE results.
All the spin-flip calculations have been performed with a UHF reference.