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Manuscript/rsdft-cipsi-qmc.tex
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@ -401,28 +401,79 @@ The 55 molecules of the benchmark for the Gaussian-1
theory\cite{Pople_1989,Curtiss_1990} were chosen to test the quality
of the RSDFT-CIPSI trial wave functions for energy differences.
\begin{table}[h]
\centering
\begin{tabular}{lcrr}
Method & Basis & $\mu$ & MAD (kcal/mol) \\
\hline
PBE & VDZ-BFD & & 5.02 \\
& VTZ-BFD & & 4.57 \\
& VQZ-BFD & & 5.31 \\
BLYP & VDZ-BFD & & 9.53 \\
& VTZ-BFD & & 5.58 \\
& VQZ-BFD & & 5.86 \\
PBE0 & VDZ-BFD & & 11.20 \\
& VTZ-BFD & & 6.40 \\
& VQZ-BFD & & 6.28 \\
B3LYP & VDZ-BFD & & 11.27 \\
& VTZ-BFD & & 7.27 \\
& VQZ-BFD & & 6.75 \\
\hline
CCSD(T) & VDZ-BFD & & 24.10 \\
& VTZ-BFD & & 9.11 \\
& VQZ-BFD & & 4.52 \\
\hline
RSDFT-CIPSI & VDZ-BFD & 0 & 10.08 \\
& & 1/4 & 5.55 \\
& & 1/2 & 13.42 \\
& & 1 & 17.07 \\
& & $\infty$ & 23.62 \\
& VTZ-BFD & 0 & 6.31 \\
& & 1/4 & 4.58 \\
& & 1/2 & 6.77 \\
& & 1 & 9.06 \\
& VQZ-BFD & 0 & 6.35 \\
& & 1/4 & 5.48 \\
& & 1/2 & 6.35 \\
\hline
DMC/RSDFT-CIPSI & VDZ-BFD & 0 & 5.07 $\pm$ 0.44 \\
& & 1/4 & 4.04 $\pm$ 0.37 \\
& & 1/2 & 3.74 $\pm$ 0.35 \\
& & 1 & 5.42 $\pm$ 0.29 \\
& & $\infty$ & 7.38 $\pm$ 1.08 \\
& VTZ-BFD & 0 & 3.52 $\pm$ 0.19 \\
& & 1/4 & 3.39 $\pm$ 0.77 \\
& & 1/2 & 2.46 $\pm$ 0.18 \\
& & 1 & 4.38 $\pm$ 0.94 \\
& VQZ-BFD & 0 & 3.16 $\pm$ 0.26 \\
& & 1/4 & 2.90 $\pm$ 0.25 \\
& & 1/2 & 2.06 $\pm$ 0.35 \\
\hline
\end{tabular}
\caption{Mean absolute deviations obtained with the different
methods and basis sets.}
\label{tab:mad}
\end{table}
\begin{figure}[h]
\centering
\includegraphics[width=\columnwidth]{g2-dmc_dz.pdf}
\includegraphics[width=\columnwidth]{g2-dmc-dz.pdf}
\caption{Histogram of the errors in atomization energies with the double-zeta basis set.}
\label{fig:g2-dmc_dz}
\label{fig:g2-dmc-dz}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=\columnwidth]{g2-dmc_tz.pdf}
\includegraphics[width=\columnwidth]{g2-dmc-tz.pdf}
\caption{Histogram of the errors in atomization energies with the triple-zeta basis set.}
\label{fig:g2-dmc_tz}
\label{fig:g2-dmc-tz}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=\columnwidth]{g2-dmc_qz.pdf}
\includegraphics[width=\columnwidth]{g2-dmc-qz.pdf}
\caption{Histogram of the errors in atomization energies with the quadruple-zeta basis set.}
\label{fig:g2-dmc_qz}
\label{fig:g2-dmc-qz}
\end{figure}