done with sec III
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@ -445,14 +445,14 @@ has been set to $\EPT < 10^{-3}$ \hartree{} or $ \Ndet > 10^7$.
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All the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, as
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described in Ref.~\onlinecite{Applencourt_2018}.
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Quantum Monte Carlo calculations were made with QMC=Chem,\cite{Scemama_2013}
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QMC calculations have been performed with QMC=Chem,\cite{Scemama_2013}
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in the determinant localization approximation (DLA),\cite{Zen_2019}
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where only the determinantal component of the trial wave
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function is present in the expression of the wave function on which
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the pseudopotential is localized. Hence, in the DLA the fixed-node
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energy is independent of the Jastrow factor, as in all-electron
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calculations. Simple Jastrow factors were used to reduce the
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fluctuations of the local energy.
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fluctuations of the local energy (see Sec.~\ref{sec:rsdft-j} for their explicit expression).
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The FN-DMC simulations are performed with all-electron moves using the
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stochastic reconfiguration algorithm developed by Assaraf \textit{et al.},
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\cite{Assaraf_2000} with a time step of $5 \times 10^{-4}$ a.u.
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