caption of figures and tables checked
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@ -499,8 +499,8 @@ All the data related to the present study (geometries, basis sets, total energie
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\begin{figure}
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\begin{figure}
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\includegraphics[width=\columnwidth]{h2o-dmc.pdf}
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\includegraphics[width=\columnwidth]{h2o-dmc.pdf}
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\caption{FN-DMC energy of \ce{H2O} as a function
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\caption{FN-DMC energy of \ce{H2O} as a function
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of $\mu$ for various levels of theory to generate
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of $\mu$ for various trial wave functions $\Psi^{\mu}$ generated at different levels of theory.
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the trial wave function.}
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The raw data can be found in the {\SI}.}
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\label{fig:h2o-dmc}
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\label{fig:h2o-dmc}
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\end{figure}
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\end{figure}
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@ -644,7 +644,7 @@ $\Psi^\mu$ as a function of $\mu$ together with that of $\Psi^J$ (right graph).
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the FN-DMC energy of $\Psi^J$ (blue line) for \ce{H2O}.
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the FN-DMC energy of $\Psi^J$ (blue line) for \ce{H2O}.
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The width of the lines represent the statistical error bars.
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The width of the lines represent the statistical error bars.
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For these two trial wave functions, the CI expansion consists of the 200 most important
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For these two trial wave functions, the CI expansion consists of the 200 most important
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determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details).}
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determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details). The raw data can be found in the {\SI}.}
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\label{fig:overlap}
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\label{fig:overlap}
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\end{figure*}
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\end{figure*}
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@ -668,7 +668,7 @@ This is another key result of the present study.
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The integrated on-top pair density $\expval{P}$ is
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The integrated on-top pair density $\expval{P}$ is
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given in the legend.
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given in the legend.
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For all trial wave functions, the CI expansion consists of the 200 most important
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For all trial wave functions, the CI expansion consists of the 200 most important
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determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details).}
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determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details). The raw data can be found in the {\SI}.}
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\label{fig:densities}
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\label{fig:densities}
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\end{figure*}
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\end{figure*}
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@ -777,7 +777,7 @@ are discussed in Appendices \ref{app:size} and \ref{app:spin}, respectively.
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\caption{Mean absolute errors (MAEs), mean signed errors (MSEs), and
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\caption{Mean absolute errors (MAEs), mean signed errors (MSEs), and
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root mean square errors (RMSEs) with respect to the NIST reference values obtained with various methods and
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root mean square errors (RMSEs) with respect to the NIST reference values obtained with various methods and
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basis sets.
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basis sets.
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All quantities are given in kcal/mol.}
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All quantities are given in kcal/mol. The raw data can be found in the {\SI}.}
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\label{tab:mad}
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\label{tab:mad}
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\begin{ruledtabular}
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\begin{ruledtabular}
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\begin{tabular}{ll ddd ddd ddd}
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\begin{tabular}{ll ddd ddd ddd}
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@ -893,12 +893,12 @@ The same comment applies to $\mu=0.5$~bohr$^{-1}$ with the quadruple-$\zeta$ bas
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\begin{figure*}
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\begin{figure*}
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\centering
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\centering
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\includegraphics[width=\textwidth]{g2-dmc.pdf}
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\includegraphics[width=\textwidth]{g2-dmc.pdf}
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\caption{Errors in the FN-DMC atomization energies (in kcal/mol) with various
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\caption{Errors in the FN-DMC atomization energies (in kcal/mol) for various
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trial wave functions. Each dot corresponds to an atomization
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trial wave functions $\Psi^{\mu}$ and basis sets. Each dot corresponds to an atomization
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energy.
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energy.
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The boxes contain the data between first and third quartiles, and
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The boxes contain the data between first and third quartiles, and
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the line in the box represents the median. The outliers are shown
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the line in the box represents the median. The outliers are shown
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with a cross.}
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with a cross. The raw data can be found in the {\SI}.}
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\label{fig:g2-dmc}
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\label{fig:g2-dmc}
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\end{figure*}
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\end{figure*}
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@ -922,10 +922,10 @@ This observation was also mentioned in the context of optimally-tune range-separ
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\centering
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\centering
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\includegraphics[width=\textwidth]{g2-ndet.pdf}
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\includegraphics[width=\textwidth]{g2-ndet.pdf}
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\caption{Number of determinants for various trial wave
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\caption{Number of determinants for various trial wave
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functions. Each dot corresponds to an atomization energy.
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functions $\Psi^{\mu}$ and basis sets. Each dot corresponds to an atomization energy.
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The boxes contain the data between first and third quartiles, and
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The boxes contain the data between first and third quartiles, and
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the line in the box represents the median. The outliers are shown
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the line in the box represents the median. The outliers are shown
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with a cross.}
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with a cross. The raw data can be found in the {\SI}.}
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\label{fig:g2-ndet}
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\label{fig:g2-ndet}
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\end{figure*}
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\end{figure*}
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