saving work in appendix B
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@ 1112,7 +1112,7 @@ twice the statistical error bars).


Closedshell molecules often dissociate into openshell


fragments. To get reliable atomization energies, it is important to


have a theory which is of comparable quality for open and


closedshell systems. A good test is to check that all the components


closedshell systems. A good check is to make sure that all the components


of a spin multiplet are degenerate, as expected from exact solutions.




FCI wave functions have this property and yield degenerate energies with


@ 1124,7 +1124,7 @@ for the oppositespin pairs.\cite{Tenno_2004}


Again, when pseudopotentials are employed, this tiny error is transferred


to the FNDMC energy unless the DLA is enforced.




The context is rather different within DFT.


The context is rather different within KSDFT.


Indeed, mainstream density functionals have distinct functional forms to take


into account correlation effects of samespin and oppositespin electron pairs.


Therefore, KS determinants corresponding to different values of $m_s$ lead to different total energies.


@ 1142,11 +1142,12 @@ The results are reported in Table~\ref{tab:spin}.


Although the energy obtained with $m_s=0$ is higher than the one obtained with $m_s=1$, the


bias is relatively small, \ie, more than one order of magnitude smaller


than the energy gained by reducing the fixednode error going from the single


determinant to the FCI trial wave function. The largest bias, close to


determinant to the FCI trial wave function. The largest spininvariance error, close to


$2$ m\hartree{}, is obtained for $\mu=0$, but this bias decreases quickly


below $1$ m\hartree{} when $\mu$ increases. As expected, with $\mu=\infty$


we observe a perfect spininvariance of the energy (within the error bars), and the bias is not


noticeable for $\mu=5$~bohr$^{1}$.


\titou{T2: what do you conclude from this section? What value of $m_s$ do you use to compute the atoms?}




%%% TABLE IV %%%


\begin{table}


@ 1170,8 +1171,6 @@ noticeable for $\mu=5$~bohr$^{1}$.


\end{table}


%%% %%% %%% %%%




\titou{T2: what do you conclude from this section? What value of $m_s$ do you use to compute the atoms?}




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\bibliography{rsdftcipsiqmc}


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