diff --git a/G09/N2/get_cc.sh b/G09/N2/get_cc.sh index 484b5a8..32317ab 100755 --- a/G09/N2/get_cc.sh +++ b/G09/N2/get_cc.sh @@ -17,11 +17,12 @@ done denom=`echo print 5**3 - 4**3 | python` num=`echo print ${Ecormol[5]}* 5**3 - ${Ecormol[4]}* 4**3 | python` -Eccmolextrap=`echo print $num/$denom | python` -echo $Eccmolextrap +Ecormolextrap=`echo print $num/$denom | python` +Etotmolextrap=`echo print ${Ehfmol[5]} + $Ecormolextrap | python` +echo $Ecormolextrap $Etotmolextrap #denom=`echo print 5**3 - 4**3 | python` #num=`echo print ${Ecorat[5]}* 5**3 - ${Ecorat[4]}* 4**3 | python` -#Eccatextrap=`echo print $num/$denom | python` +#Ecoratextrap=`echo print $num/$denom | python` #echo $Eccatextrap diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 775d840..9fb13b7 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -449,6 +449,17 @@ Therefore, we propose the following valence-only approximations for the compleme \label{eq:def_lda_tot} \efuncbasispbeval = \int \, \text{d}{\bf r} \,\, \bar{e}_{\text{c,md}}^\text{PBE}(\denval({\bf r}),\nabla \denval({\bf r});\,\murval) \end{equation} + +\subsection{Generalization for the correction of any model of WFT} +The theory proposed in \cite{GinPraFerAssSavTou-JCP-18} was derived for a FCI or CIPSI wave function model, and we propose here to generalize the basis-set correction to any wave function model. +\subsection{Correcting a general wave function molde $\mathcal{Y}$} +Consider a general wave function model $\mathcal{Y}$ which provides +\begin{itemize} + \item a variational energy $E_v$ + \item a non-variational energy $E_p$ + \item a variational wave function $\Psi_v$ + \item a non-variational wave function $\Psi_v$ +\end{itemize} %%%%%%%%%%%%%%%%%%%%%%%% \section{Results} %%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Manuscript/Makefile b/Manuscript/Makefile index 82ba486..ae61947 100755 --- a/Manuscript/Makefile +++ b/Manuscript/Makefile @@ -8,7 +8,7 @@ # * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * # fichier principal -TEX=G2-srDFT +TEX=paper_appendix # compilateur latex CC=pdflatex