scemama/RSDFT-CIPSI-QMC
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Merge branch 'master' of git.irsamc.ups-tlse.fr:scemama/RSDFT-CIPSI-QMC

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Anthony Scemama 2020-08-23 17:37:00 +02:00
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Manuscript/rsdft-cipsi-qmc.tex
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@ -1163,11 +1163,10 @@ below $1$ m\hartree{} when $\mu$ increases. As expected, with $\mu=\infty$
we observe a perfect spin-invariance of the energy (within the error bars), and the bias is not we observe a perfect spin-invariance of the energy (within the error bars), and the bias is not
noticeable for $\mu=5$~bohr$^{-1}$. noticeable for $\mu=5$~bohr$^{-1}$.
Hence, at the FN-DMC level the error due to the lack of Hence, at the FN-DMC level, the error due to
spin-invariance with RS-DFT-CIPSI trial wave functions is below the the spin invariance with RS-DFT-CIPSI trial wave functions is below the
chemical accuracy, and is not expected to be problematic for the chemical accuracy threshold, and is not expected to be problematic for the
comparison of energies of systems with different spin quantum numbers comparison of atomization energies.
as in atomization energies.
%%% TABLE IV %%% %%% TABLE IV %%%
\begin{table} \begin{table}