diff --git a/Data/data_last/data_HF_PBE_VTZ b/Data/data_last/data_HF_PBE_VTZ index b742928..2782904 100644 --- a/Data/data_last/data_HF_PBE_VTZ +++ b/Data/data_last/data_HF_PBE_VTZ @@ -26,7 +26,7 @@ H2O -0.0636792211 -0.0337671305 H2O2 -0.1255397322 -0.0643254235 H2S -0.3095110467 -0.0239962921 H3COH -0.1066215516 -0.0494837706 -H3CSH -0.3632931249 -0.0508029453 +H3CSH -0.3541904541 -0.0414305831 HCN -0.0928207149 -0.0348039198 HCO -0.1034237474 -0.0443018901 HCl -0.3257738564 -0.0330445149 diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index d36c52c..b162b65 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 30a0e2e..31d74de 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -81,6 +81,18 @@ +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Theory} +%%%%%%%%%%%%%%%%%%%%%%%% +\subsection{The DFT basis-set correction in a nutshell} +The basis-set correction investigated here proposes to use the RSDFT formalism to capture a part of the short-range correlation effects missing in a finite one-electron basis-set. +In a nutshell, this formalism relies on 1) the definition of a complementary density functional aiming at describing the correlation effects absent in a finite basis-set, 2) the definition of an \textit{effective non divergent interaction} as the real-space representation of the coulomb operator projected in a finite basis-set, +3) the fit of such an effective interaction with a long-range interaction through the definition of a \textit{range-separation parameter varying in space}, 4) the use of a correlation functional from RSDFT with a \textit{multi-determinant} reference evaluated with the range-separation parameter varying in space. +More details can be found in \cite{GinPraFerAssSavTou-JCP-18}. + +\subsubsection{Definition of basis-set dependent complementary functional} +The + %%%%%%%%%%%%%%%%%%%%%%%% \section{Results} %%%%%%%%%%%%%%%%%%%%%%%% @@ -106,6 +118,6 @@ V5Z & - & 144.3 & - & 145.1 \label{conv_He_table} \end{table*} % -\bibliography{Ex-srDFT} +\bibliography{G2-srDFT} \end{document}