From ae3a286f0b4000acb76afe06031d748ae43cc6b3 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Sat, 4 Apr 2020 17:15:25 +0200 Subject: [PATCH] give on-top densities in good normalization --- Revised_Manuscript/srDFT_SC.tex | 20 ++++++-------------- 1 file changed, 6 insertions(+), 14 deletions(-) diff --git a/Revised_Manuscript/srDFT_SC.tex b/Revised_Manuscript/srDFT_SC.tex index 0e15bea..bdfa55c 100644 --- a/Revised_Manuscript/srDFT_SC.tex +++ b/Revised_Manuscript/srDFT_SC.tex @@ -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{$\muaveragecipsi$} \\ \hline -\ce{N2} & aug-cc-pVDZ & 0.58771 & 0.32983 & 0.51396 & 0.29114 & 0.946 & 0.962 \\ - & aug-cc-pVTZ & 0.59162 & 0.38506 & 0.46138 & 0.30537 & 1.328 & 1.364 \\ - & aug-cc-pVQZ & 0.59242 & 0.42006 & 0.41933 & 0.29991 & 1.706 & \\[0.1cm] +\ce{N2} & aug-cc-pVDZ & 1.17542 & 0.65966 & 1.02792 & 0.58228 & 0.946 & 0.962 \\ + & aug-cc-pVTZ & 1.18324 & 0.77012 & 0.92276 & 0.61074 & 1.328 & 1.364 \\ + & 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 \\ - & aug-cc-pVTZ & 0.17302 & 0.11315 & 0.11172 & 0.07414 & 1.263 & 1.299 \\ - & aug-cc-pVQZ & 0.17307 & 0.12333 & 0.10612 & 0.07582 & 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] +\ce{N} & aug-cc-pVDZ & 0.34464 & 0.19622 & 0.25484 & 0.14686 & 0.910 & 0.922 \\ + & aug-cc-pVTZ & 0.34604 & 0.22630 & 0.22344 & 0.14828 & 1.263 & 1.299 \\ + & aug-cc-pVQZ & 0.34614 & 0.24666 & 0.21224 & 0.15164 & 1.601 & 1.653 \\[0.1cm] \hline \end{tabular} \end{ruledtabular}