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Pierre-Francois Loos 2022-03-11 15:59:46 +01:00
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@ -324,7 +324,7 @@ and the performance of seniority-based CI is much poorer (due to the slow recove
%\subsection{Equilibrium geometries and vibrational frequencies} %\subsection{Equilibrium geometries and vibrational frequencies}
%In Figs.~\ref{fig:xe} and \ref{fig:freq}, we present the convergence of the equilibrium geometries and vibrational frequencies, respectively, %In Figs.~\ref{fig:xe} and \ref{fig:freq}, we present the convergence of the equilibrium geometries and vibrational frequencies, respectively,
In Figs.S6 and S7 of the \SupInf, we present the convergence of the equilibrium geometries and vibrational frequencies, respectively, In Figs.~S6 and S7 of the \SupInf, we present the convergence of the equilibrium geometries and vibrational frequencies, respectively,
as functions of $\Ndet$, for the three classes of CI methods. as functions of $\Ndet$, for the three classes of CI methods.
For the equilibrium geometries, hCI performs slightly better overall than excitation-based CI. For the equilibrium geometries, hCI performs slightly better overall than excitation-based CI.
A more significant advantage of hCI can be seen for the vibrational frequencies. A more significant advantage of hCI can be seen for the vibrational frequencies.