diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index c3573a4..1268d60 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -278,7 +278,7 @@ We refer the interested reader to Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18} fo %\subsection{Correcting the basis set error of a general WFT model} %================================================================= Let us assume we have both the energy $\E{\modX}{\Bas}$ and density $\n{\modY}{\Bas}$ of a $\Nel$-electron system described by two methods $\modX$ and $\modY$ (potentially identical) in an incomplete basis set $\Bas$. -According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, assuming that $\E{\modX}{\Bas}$ and $\n{\modY}{\Bas}$ are reasonable approximations of the \textit{exact} ground state energy $\E{}{}$ and density $\n{}{}$, respectively, one may write +According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, assuming that $\E{\modX}{\Bas}$ and $\n{\modY}{\Bas}$ {\color{red} are reasonable approximations of the FCI energy and density within $\Bas$ } \sout{\textit{exact} ground state energy }, the exact ground state energy $\E{}{}$ \sout{and density $\n{}{}$, respectively, one may write} may be written as \begin{equation} \label{eq:e0basis} \E{}{} @@ -304,8 +304,8 @@ An important aspect of such theory is that, in the limit of a complete basis set \lim_{\Bas \to \infty} \qty( \E{\modX}{\Bas} + \bE{}{\Bas}[\n{\modY}{\Bas}] ) = \E{\modX}{} \approx E, \end{equation} where $\E{\modX}{}$ is the energy associated with the method $\modX$ in the complete basis set. -In the case $\modX = \FCI$, we have as strict equality as $\E{\FCI}{} = E$. -Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only source of error at this stage lies in the potential approximate nature of the methods $\modX$ and $\modY$. +In the case $\modX = \FCI$, we have as strict equality as $E_{\FCI}^\infty = E$. +Provided that the functional $\bE{}{\Bas}[\n{}{}]$ is known exactly, the only source of error at this stage lies in the potential approximate nature of the methods $\modX$ and $\modY$ {\color{red} not clear to my eyes ... I think that one should say in what sence these are approximations in terms of the density and energy}. %Here we propose to generalize such approach to a general WFT model, referred here as $\model$, projected in a basis set $\Bas$ which must provides a density $\denmodel$ and an energy $\emodel$. %As any wave function model is necessary an approximation to the FCI model, one can write