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Pierre-Francois Loos 2019-04-16 22:24:45 +02:00
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Manuscript/G2-srDFT.tex
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@ -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.