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Emmanuel Giner 2019-05-08 17:41:30 +02:00
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JPCL_revision/G2-srDFT.tex
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@ -223,7 +223,7 @@ This implies that
where \titou{$\E{\CCSDT}{}$ is the $\CCSDT$ energy} in the CBS limit. where \titou{$\E{\CCSDT}{}$ is the $\CCSDT$ energy} in the CBS limit.
\titou{Of course, the above holds true for any method that provides a good approximation to the energy and density, not just CCSD(T) and HF.} \titou{Of course, the above holds true for any method that provides a good approximation to the energy and density, not just CCSD(T) and HF.}
%In the case where $\modY = \FCI$ in Eq.~\eqref{eq:limitfunc}, we have a strict equality as $\E{\FCI}{} = \E{}{}$. %In the case where $\modY = \FCI$ in Eq.~\eqref{eq:limitfunc}, we have a strict equality as $\E{\FCI}{} = \E{}{}$.
In the case where \titou{$\CCSDT$ is replaced by $\FCI$} in Eq.~\eqref{eq:limitfunc}, we have a strict equality as $\E{\FCI}{} = \E{}{}$. In the case where \titou{$\CCSDT$ and $\HF$ are replaced by $\FCI$} in Eq.~\eqref{eq:limitfunc}, we have a strict equality as $\E{\FCI}{} = \E{}{}$.
%Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only sources of error at this stage lie in the potential approximate nature of the methods $\modY$ and $\modZ$, and the lack of self-consistency in the present scheme. %Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only sources of error at this stage lie in the potential approximate nature of the methods $\modY$ and $\modZ$, and the lack of self-consistency in the present scheme.
Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only sources of error at this stage lie in the potential approximate nature of the \titou{$\CCSDT$ and $\HF$ methods}, and the lack of self-consistency in the present scheme. Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only sources of error at this stage lie in the potential approximate nature of the \titou{$\CCSDT$ and $\HF$ methods}, and the lack of self-consistency in the present scheme.
@ -415,6 +415,7 @@ iii) vanishes in the CBS limit, hence guaranteeing an unaltered CBS limit for a
\hspace{1cm} \hspace{1cm}
\includegraphics[width=0.30\linewidth]{fig1d} \includegraphics[width=0.30\linewidth]{fig1d}
\caption{ \caption{
\manu{Les graphs 1a et ab sont les identiques !!}
Deviation (in \kcal) from CBS atomization energies of \ce{C2} (top left), \ce{O2} (top right), \ce{N2} (bottom left) and \ce{F2} (bottom right) obtained with various methods and basis sets. Deviation (in \kcal) from CBS atomization energies of \ce{C2} (top left), \ce{O2} (top right), \ce{N2} (bottom left) and \ce{F2} (bottom right) obtained with various methods and basis sets.
The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}). The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
See {\SI} for raw data \titou{and the corresponding LDA results}. See {\SI} for raw data \titou{and the corresponding LDA results}.