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give on-top densities in good normalization

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Emmanuel Giner 2020-04-04 17:15:25 +02:00
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Revised_Manuscript/srDFT_SC.tex
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@ -699,21 +699,13 @@ The performance of each of these functionals is tested in the following. Note th
System & \tabc{Basis set} &\tabc{$\ontopcas$}& \tabc{$\ontopextrap$}& \tabc{$\ontopcipsi$} & \tabc{$\ontopextrapcipsi$}& \tabc{$\muaverage$} & \tabc{$\muaveragecipsi$} \\ System & \tabc{Basis set} &\tabc{$\ontopcas$}& \tabc{$\ontopextrap$}& \tabc{$\ontopcipsi$} & \tabc{$\ontopextrapcipsi$}& \tabc{$\muaverage$} & \tabc{$\muaveragecipsi$} \\
\hline \hline
\ce{N2} & aug-cc-pVDZ & 0.58771 & 0.32983 & 0.51396 & 0.29114 & 0.946 & 0.962 \\ \ce{N2} & aug-cc-pVDZ & 1.17542 & 0.65966 & 1.02792 & 0.58228 & 0.946 & 0.962 \\
& aug-cc-pVTZ & 0.59162 & 0.38506 & 0.46138 & 0.30537 & 1.328 & 1.364 \\ & aug-cc-pVTZ & 1.18324 & 0.77012 & 0.92276 & 0.61074 & 1.328 & 1.364 \\
& aug-cc-pVQZ & 0.59242 & 0.42006 & 0.41933 & 0.29991 & 1.706 & \\[0.1cm] & aug-cc-pVQZ & 1.18484 & 0.84012 & 0.83866 & 0.59982 & 1.706 & \\[0.1cm]
\ce{N} & aug-cc-pVDZ & 0.17232 & 0.09811 & 0.12742 & 0.07343 & 0.910 & 0.922 \\ \ce{N} & aug-cc-pVDZ & 0.34464 & 0.19622 & 0.25484 & 0.14686 & 0.910 & 0.922 \\
& aug-cc-pVTZ & 0.17302 & 0.11315 & 0.11172 & 0.07414 & 1.263 & 1.299 \\ & aug-cc-pVTZ & 0.34604 & 0.22630 & 0.22344 & 0.14828 & 1.263 & 1.299 \\
& aug-cc-pVQZ & 0.17307 & 0.12333 & 0.10612 & 0.07582 & 1.601 & 1.653 \\[0.1cm] & aug-cc-pVQZ & 0.34614 & 0.24666 & 0.21224 & 0.15164 & 1.601 & 1.653 \\[0.1cm]
%\hline
%\ce{O2} & aug-cc-pVDZ & 1.16442 & 0.70775 & 0.97121 & & 1.107 & 1.107 \\
% & aug-cc-pVTZ & 1.16667 & 0.79715 & 0.88440 & & 1.545 & 1.545 \\
% & aug-cc-pVQZ & 1.16768 & 0.86113 & 0.84136 & & 1.979 & 1.979 \\[0.1cm]
%
%\ce{O} & aug-cc-pVDZ & 0.51391 & 0.31497 & 0.41604 & & 1.080 & 1.080 \\
% & aug-cc-pVTZ & 0.51607 & 0.36905 & 0.37689 & & 1.499 & 1.499 \\
% & aug-cc-pVQZ & 0.51628 & 0.38335 & 0.36249 & & 1.924 & 1.924 \\[0.1cm]
\hline \hline
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}