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Pierre-Francois Loos 2020-02-03 16:07:34 +01:00
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BSE-PES.tex
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@ -589,7 +589,7 @@ Additional graphs for other basis sets and within the frozen-core approximation
\end{figure*} \end{figure*}
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The \ce{F2} molecule is a notoriously difficult case to treat due to the relative weakness of its covalent bond (see Fig.~\ref{fig:PES-F2}), hence the relatively long equilibrium bond length observed for \ce{F2}. The \ce{F2} molecule is a notoriously difficult case to treat due to the weakness of its covalent bond (see Fig.~\ref{fig:PES-F2}), hence its relatively long equilibrium bond length ($2.663$ bohr at the CC3/cc-pVQZ level).
Similarly to what we have observed for \ce{LiF} and \ce{BF}, there is an irregularities near the minimum of the {\GOWO}-based curves. Similarly to what we have observed for \ce{LiF} and \ce{BF}, there is an irregularities near the minimum of the {\GOWO}-based curves.
However, BSE@{\GOWO}@HF is the closest to the CC3 curve However, BSE@{\GOWO}@HF is the closest to the CC3 curve