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RSDFT-CIPSI-QMC
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Pierre-Francois Loos 2020-08-23 15:17:57 +02:00
parent a10b668b06
commit 04352db9a9
1 changed files with 4 additions and 5 deletions
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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
noticeable for $\mu=5$~bohr$^{-1}$.
Hence, at the FN-DMC level the error due to the lack of
spin-invariance with RS-DFT-CIPSI trial wave functions is below the
chemical accuracy, and is not expected to be problematic for the
comparison of energies of systems with different spin quantum numbers
as in atomization energies.
Hence, at the FN-DMC level, the error due to
the spin invariance with RS-DFT-CIPSI trial wave functions is below the
chemical accuracy threshold, and is not expected to be problematic for the
comparison of atomization energies.
%%% TABLE IV %%%
\begin{table}