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Correction Fabris again

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Pierre-Francois Loos 2021-07-28 21:33:56 +02:00
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@ -590,7 +590,7 @@ The five-point weighted linear fit using the five largest variational wave funct
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Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for the natural, localized, and optimized sets of orbitals in the particular case of benzene. Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for the natural, localized, and optimized sets of orbitals in the particular case of benzene.
As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, {\color{red} [I don't understand what is meant here:]} the latter set further improve on the use of former set. As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, the latter set further improve on the use of former set.
More quantitatively, optimized orbitals produce the same variational energy as localized orbitals with, roughly, a ten-fold reduction in the number of determinants. More quantitatively, optimized orbitals produce the same variational energy as localized orbitals with, roughly, a ten-fold reduction in the number of determinants.
A similar improvement is observed going from natural to localized orbitals. A similar improvement is observed going from natural to localized orbitals.
According to these observations, all our FCI correlation energy estimates have been produced with the set of optimized orbitals. According to these observations, all our FCI correlation energy estimates have been produced with the set of optimized orbitals.