From 142304fc6ea21a43e5027922111332e97b757cb7 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 16 Apr 2019 22:24:45 +0200 Subject: [PATCH] DONE --- Manuscript/G2-srDFT.tex | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 06b83f7..f45196c 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -512,10 +512,9 @@ Importantly, the sensitivity with respect to the SR-DFT functional is quite larg However, from the quadruple-$\zeta$ basis, the LDA and PBE functionals agree within a few tenths of a {\kcal}. Such weak sensitivity when reaching large basis sets shows the robustness of the approach. -As a second set of numerical examples, we compute the error (with respect to the CBS values) of the atomization energies from the G2 test sets with $\modY=\CCSDT$, $\modZ=\ROHF$ and the cc-pVXZ basis sets. -\titou{Here we use the near-CBS HF/cc-pV5Z energies to compute atomization energies. -This is equivalent to looking at the correlation energy contribution to the atomization energies. -Investigating the convergence of correlation energies or difference of such quantities is usually done to appreciate the performance of basis set corrections aiming at correcting two-electron effects\cite{Tenno-CPL-04,TewKloNeiHat-PCCP-07,IrmGru-arXiv-2019}, as these quantities do not contain the HF energy component whose rate of convergence is very different depending on the molecular system.} +As a second set of numerical examples, we compute the error (with respect to the CBS values) of the atomization energies from the G2 test set with $\modY=\CCSDT$, $\modZ=\ROHF$ and the cc-pVXZ basis sets. +Here, all atomization energies have been computed with the same near-CBS HF/cc-pV5Z energies; only the correlation energy contribution varies from one method to the other. +Investigating the convergence of correlation energies (or difference of such quantities) is commonly done to appreciate the performance of basis set corrections aiming at correcting two-electron effects. \cite{Tenno-CPL-04, TewKloNeiHat-PCCP-07, IrmGru-arXiv-2019} The ``plain'' CCSD(T) atomization energies as well as the corrected CCSD(T)+LDA and CCSD(T)+PBE values are depicted in Fig.~\ref{fig:G2_Ec}. The raw data can be found in the {\SI}. A statistical analysis of these data is also provided in Table \ref{tab:stats}, where we report the mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS atomization energies.