loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Correction Fabris again

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-07-28 21:33:56 +02:00
parent beeb195dfe
commit b1f8117f51
2 changed files with 1973 additions and 955 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2926
Ec.nb
View File

File diff suppressed because it is too large Load Diff

2
Manuscript/Ec.tex
View File

@ -590,7 +590,7 @@ The five-point weighted linear fit using the five largest variational wave funct
%%% %%% %%%
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.
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.