diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex index 4279e35..8d8ac48 100644 --- a/Manuscript/srDFT_SC.tex +++ b/Manuscript/srDFT_SC.tex @@ -188,7 +188,7 @@ \newcommand{\denmodelr}[0]{\den_{\model}^\Bas ({\bf r})} \newcommand{\denfci}[0]{\den_{\psifci}} \newcommand{\denFCI}[0]{\den^{\Bas}_{\text{FCI}}} -\newcommand{\denbas}[0]{{P}^{\Bas}(\den)} +\newcommand{\denbas}[0]{\alert{{P}^{\Bas}(\den)}} \newcommand{\denhf}[0]{\den_{\text{HF}}^\Bas} \newcommand{\denrfci}[0]{\denr_{\psifci}} \newcommand{\dencipsir}[0]{{n}_{\text{CIPSI}}^\Bas({\bf r})} @@ -437,7 +437,7 @@ which is again fundamental to guarantee the correct behavior of the theory in th \subsubsection{Frozen-core approximation} \label{sec:FC} -As all WFT calculations in this work are performed within the frozen-core approximation, we use a ``valence-only'' (or no-core) version of the various quantities needed for the complementary functional introduced in Ref.~\onlinecite{LooPraSceTouGin-JCPL-19}. We partition the basis set as $\Bas = \Cor \bigcup \BasFC$, where $\Cor$ and $\BasFC$ are the sets of core and valence (\ie, no-core) orbitals, respectively, and define the valence-only local range-separation function as +As all WFT calculations in this work are performed within the frozen-core approximation, we use a \alert{``valence-only'' (or no-core) version} of the various quantities needed for the complementary functional introduced in Ref.~\onlinecite{LooPraSceTouGin-JCPL-19}. We partition the basis set as $\Bas = \Cor \bigcup \BasFC$, where $\Cor$ and $\BasFC$ are the sets of core and valence (\ie, no-core) orbitals, respectively, and define the valence-only local range-separation function as \begin{equation} \label{eq:def_mur_val} \murpsival = \frac{\sqrt{\pi}}{2} \wbasiscoalval{}, @@ -708,7 +708,7 @@ Regarding the complementary functional, we first perform full-valence CASSCF cal Also, as the frozen-core approximation is used in all our selected CI calculations, we use the corresponding valence-only complementary functionals (see Subsec.~\ref{sec:FC}). Therefore, all density-related quantities exclude any contribution from the $1s$ core orbitals, and the range-separation function follows the definition given in Eq.~\eqref{eq:def_mur_val}. -\alert{It should be stressed that the computational cost of the basis-set correction (see Appendix~\ref{app:computational}) is negligible compared to the cost the selected-CI calculations}. +\alert{It should be stressed that the computational cost of the basis-set correction (see Appendix~\ref{app:computational}) is negligible compared to the cost the selected CI calculations}. %We thus believe that this approach is a significant step towards the routine calculation of near-CBS energetic quantities in strongly correlated systems. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -906,7 +906,7 @@ So, $f(\bfr{},\bfr{})$ is a local intensive quantity. As a consequence, the local range-separation function of the supersystem $\text{A}+\text{B}$ is \begin{equation} \label{eq:def_murAB} - \mu_{\text{A}+\text{B}}(\bfr{}) = \frac{\sqrt{\pi}}{2} \frac{f_{\text{A}}(\bfr{},\bfr{}) + f_{\text{B}}(\bfr{},\bfr{})}{n_{2,\text{A}}(\br{}) + n_{2,\text{B}}(\br{})}, + \alert{\mu_{\text{A}+\text{B}}(\bfr{}) = \frac{\sqrt{\pi}}{2} \frac{f_{\text{A}}(\bfr{},\bfr{}) + f_{\text{B}}(\bfr{},\bfr{})}{n_{2,\text{A}}(\br{}) + n_{2,\text{B}}(\br{})},} \end{equation} which gives \begin{equation}