diff --git a/JPCL_revision/G2-srDFT.tex b/JPCL_revision/G2-srDFT.tex index c6a2fbc..aeba4b0 100644 --- a/JPCL_revision/G2-srDFT.tex +++ b/JPCL_revision/G2-srDFT.tex @@ -10,7 +10,7 @@ \definecolor{darkgreen}{HTML}{009900} \usepackage[normalem]{ulem} \newcommand{\titou}[1]{\textcolor{red}{#1}} -\newcommand{\juju}[1]{\textcolor{purple}{#1}} +\newcommand{\jt}[1]{\textcolor{purple}{#1}} \newcommand{\manu}[1]{\textcolor{darkgreen}{#1}} \newcommand{\toto}[1]{\textcolor{brown}{#1}} \newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} @@ -197,8 +197,11 @@ We refer the interested reader to Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18} fo %Let us assume we have both the energy $\E{\modY}{\Bas}$ and density $\n{\modZ}{\Bas}$ of a $\Ne$-electron system described by two methods $\modY$ and $\modZ$ (potentially identical) in an incomplete basis set $\Bas$. %According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, assuming that $\E{\modY}{\Bas}$ and $\n{\modZ}{\Bas}$ are reasonable approximations of the FCI energy and density within $\Bas$, the exact ground state energy $\E{}{}$ may be approximated as -Let us assume we have both the energy \titou{$\E{\CCSDT}{\Bas}$ and density $\n{\HF}{\Bas}$ of a $\Ne$-electron system in an incomplete basis set $\Bas$.} -According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, assuming that \titou{$\E{\CCSDT}{\Bas}$ and $\n{\HF}{\Bas}$} are reasonable approximations of the FCI energy and density within $\Bas$, the exact ground state energy $\E{}{}$ may be approximated as +Let us assume +\titou{that we have reasonable approximations of the FCI energy and density of a $\Ne$-electron system in an incomplete basis set $\Bas$, say the CCSD(T) energy $\E{\CCSDT}{\Bas}$ and the Hartree-Fock (HF) density $\n{\HF}{\Bas}$. According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, the exact ground-state energy $\E{}{}$ may be approximated as +} +%we have both the energy \titou{$\E{\CCSDT}{\Bas}$ and density $\n{\HF}{\Bas}$ of a $\Ne$-electron system in an incomplete basis set $\Bas$.} +%According to Eq.~(15) of Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, assuming that \titou{$\E{\CCSDT}{\Bas}$ and $\n{\HF}{\Bas}$} are reasonable approximations of the FCI energy and density within $\Bas$, the exact ground state energy $\E{}{}$ may be approximated as \begin{equation} \label{eq:e0basis} \titou{\E{}{} @@ -215,17 +218,17 @@ where is the basis-dependent complementary density functional, $\hT$ is the kinetic operator and $\hWee{} = \sum_{i