From 8414bf42de44670b6e4e91f41cb94a6614b78288 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 13 Apr 2019 18:53:02 +0200 Subject: [PATCH] results section --- Manuscript/G2-srDFT.tex | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index c28ff3d..d8393ab 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -569,17 +569,18 @@ 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 to the approximated functionals in the DFT part when reaching large basis sets shows the robustness of the approach. -We have computed the correlation energies of the G2-1 test sets with $\modY=\CCSDT$, $\modZ=\HF$ and the cc-pVXZ basis. -The plain CCSD(T) correlation energies as well as the corrected CCSD(T)+LDA and CCSD(T)+PBE values are reported. -A statistical analysis of these data is also provided in Table \ref{tab:stats}, where one can find the mean absolute deviation (MAD), the root-mean-square deviation (RMSD), and the maximum deviation (MAX) with respect to the CCSD(T)/CBS reference correlation energies. +We have computed the correlation energies of the G2-1 test sets with $\modY=\CCSDT$, $\modZ=\HF$ and the cc-pVXZ basis sets. +The ``plain'' CCSD(T) correlation 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 have reported the mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS correlation energies. From double-$\zeta$ to quintuple-$\zeta$ basis, the MAD associated with the CCSD(T) correlation energies goes down slowly from 14.29 to 1.28 {\kcal}. -For typical basis like cc-pVTZ, the MAD of CCSD(T) is still 6.06 {\kcal}. +For a commonly-used basis like cc-pVTZ, the MAD of CCSD(T) is still 6.06 {\kcal}. Applying the basis set correction drastically reduces the basis set incompleteness error. Already at the CCSD(T)+LDA/cc-pVDZ and CCSD(T)+PBE/cc-pVDZ levels, the MAD is reduced to 3.24 and 1.96 {\kcal}. -With the triple-$\zeta$ basis, the CCSD(T)+PBE/cc-pVTZ are already below 1 {\kcal} with 36 cases (out of 55) where we achieve chemical accuracy. +With the triple-$\zeta$ basis, the MAD of CCSD(T)+PBE/cc-pVTZ is already below 1 {\kcal} with 36 cases (out of 55) where we achieve chemical accuracy. CCSD(T)+LDA/cc-pVQZ and CCSD(T)+PBE/cc-pVQZ return MAD of 0.33 and 0.31 kcal/mol (respectively) while CCSD(T)/cc-pVQZ still yields a fairly large MAD of 2.50 {\kcal}. -Therefore, similarly to F12 methods, \cite{TewKloNeiHat-PCCP-07} we can safely claim that the present basis set correction recover quintuple-$\zeta$ quality coupled-cluster correlation energies with triple-$\zeta$ basis sets for a much cheaper computational cost. +Therefore, similar to F12 methods, \cite{TewKloNeiHat-PCCP-07} we can safely claim that the present basis set correction recovers quintuple-$\zeta$ quality correlation energies with triple-$\zeta$ basis sets for a much cheaper computational cost. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section*{Supporting information}