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data_HF_PBE_VTZ is OK

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eginer 2019-03-13 17:34:44 +01:00
parent 444e9b8fc8
commit 49bf9b0e88
3 changed files with 14 additions and 2 deletions
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Data/data_last/data_HF_PBE_VTZ
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@ -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

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Manuscript/G2-srDFT.pdf
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Manuscript/G2-srDFT.tex
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@ -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}