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Pierre-Francois Loos 2019-07-02 10:02:57 +02:00
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Manuscript/Ex-srDFT.tex
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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 density-based basis-set correction, we consider the four lowest-lying 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{HelJorOls-BOOK-02}
\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{ChiHolAdaOttUmrShaZim-JPCA-18, SheLeiVanSch-JCP-98, JenBun-JCP-88, SheLeiVanSch-JCP-98, ZimTouZhaMusUmr-JCP-09}
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 heat-bath CI (SHCI) calculations from Ref.~\onlinecite{ChiHolAdaOttUmrShaZim-JPCA-18}.}
\fnt[2]{Completely-renormalized equation-of-motion coupled cluster (CR-EOMCC) calculations from Refs.~\onlinecite{GouPieWlo-MP-10}.}
\fnt[3]{Reference \onlinecite{SheLeiVanSch-JCP-98}.}
\fnt[4]{Diffusion Monte Carlo (DMC) calculations from Ref.~\onlinecite{ZimTouZhaMusUmr-JCP-09}.}
\fnt[4]{Diffusion Monte Carlo (DMC) calculations from Ref.~\onlinecite{ZimTouZhaMusUmr-JCP-09} obtained with a CAS(6,6) trial wave function.}
\fnt[5]{Experimentally-derived values. See footnotes of Table II from Ref.~\onlinecite{GouPieWlo-MP-10} for additional details.}
\end{table}
\end{squeezetable}