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@ 438,7 +438,7 @@ Due to its relative small size, its ground and excited states have been thorough


As a first test of the present densitybased basisset correction, we consider the four lowestlying states of methylene ($1\,^{3}B_1$, $1\,^{1}A_1$, $1\,^{1}B_1$ and $2\,^{1}A_1$) at their respective equilibrium geometry and compute the corresponding adiabatic transition energies for basis sets ranging from AVDZ to AVQZ.


We have also computed total energies at the exFCI/AV5Z level and used these alongside the quadruple$\zeta$ ones to extrapolate the total energies to the CBS limit with the usual extrapolation formula \cite{HelJorOlsBOOK02}


\begin{equation}


\E{}{\text{AVXZ}}(\tX) = \E{}{\CBS} + \frac{\alpha}{\tX^{3}}.


\E{}{\text{AVXZ}}(\tX) = \E{}{\CBS} + \alpha \, \tX^{3}.


\end{equation}


These results are illustrated in Fig.~\ref{fig:CH2} and reported in Table \ref{tab:CH2} alongside reference values from the literature obtained with various deterministic and stochastic approaches. \cite{ChiHolAdaOttUmrShaZimJPCA18, SheLeiVanSchJCP98, JenBunJCP88, SheLeiVanSchJCP98, ZimTouZhaMusUmrJCP09}


Total energies for each state can be found in the {\SI}.


@ 543,7 +543,7 @@ This trend is quite systematic as we shall see below.


& $0.483$


& $1.542$


& $2.674$ \\


DMC\fnm[4] & CAS(6,6)


DMC\fnm[4] &


& $0.406$


& $1.416$


& $2.524$ \\


@ 555,7 +555,7 @@ This trend is quite systematic as we shall see below.


\fnt[1]{Semistochastic heatbath CI (SHCI) calculations from Ref.~\onlinecite{ChiHolAdaOttUmrShaZimJPCA18}.}


\fnt[2]{Completelyrenormalized equationofmotion coupled cluster (CREOMCC) calculations from Refs.~\onlinecite{GouPieWloMP10}.}


\fnt[3]{Reference \onlinecite{SheLeiVanSchJCP98}.}


\fnt[4]{Diffusion Monte Carlo (DMC) calculations from Ref.~\onlinecite{ZimTouZhaMusUmrJCP09}.}


\fnt[4]{Diffusion Monte Carlo (DMC) calculations from Ref.~\onlinecite{ZimTouZhaMusUmrJCP09} obtained with a CAS(6,6) trial wave function.}


\fnt[5]{Experimentallyderived values. See footnotes of Table II from Ref.~\onlinecite{GouPieWloMP10} for additional details.}


\end{table}


\end{squeezetable}



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