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correction manu

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Pierre-Francois Loos 2019-04-16 10:39:51 +02:00
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Manuscript/G2-srDFT.tex
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@ -450,8 +450,8 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
%%% TABLE II %%%
\begin{table}
\caption{
Statistical analysis (in \kcal) of the G2 correlation energies depicted in Fig.~\ref{fig:G2_Ec}.
Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference correlation energies.
Statistical analysis (in \kcal) of the G2 atomization energies depicted in Fig.~\ref{fig:G2_Ec}.
Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference atomization energies.
CA corresponds to the number of cases (out of 55) obtained with chemical accuracy.
See {\SI} for raw data.
\label{tab:stats}}
@ -481,7 +481,7 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
\includegraphics[width=\linewidth]{VTZ}
\includegraphics[width=\linewidth]{VQZ}
\caption{
Deviation (in \kcal) from CCSD(T)/CBS correlation energy contribution to the atomization energy obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
Deviation (in \kcal) from the CCSD(T)/CBS atomization energy obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
See {\SI} for raw data.
\label{fig:G2_Ec}}
@ -490,7 +490,7 @@ iii) vanishes in the limit of a complete basis set, hence guaranteeing an unalte
We begin our investigation of the performance of the basis set correction by computing the atomization energies of \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2} obtained with Dunning's cc-pVXZ basis sets (X $=$ D, T, Q and 5).
\titou{In the case of \ce{C2} and \ce{N2}, we also perform calculations with the cc-pCVXZ family.}
\ce{N2}, \ce{O2} and \ce{F2} are weakly correlated systems and belong to the G2 set \cite{CurRagTruPop-JCP-91} (see below), whereas \ce{C2} already contains a non-negligible amount of strong correlation. \cite{BooCleThoAla-JCP-11}
In a second time, we compute the correlation energies of the entire G2 set \cite{CurRagTruPop-JCP-91} composed by 55 molecules with the cc-pVXZ family of basis sets.
In a second time, we compute the atomization energies of the entire G2 set \cite{CurRagTruPop-JCP-91} composed by 55 molecules with the cc-pVXZ family of basis sets.
This molecular set has been exhausively studied in the last 20 years (see, for example, Refs.~\onlinecite{FelPetDix-JCP-08, Gro-JCP-09, FelPet-JCP-09, NemTowNee-JCP-10, FelPetHil-JCP-11, HauKlo-JCP-12, PetTouUmr-JCP-12, FelPet-JCP-13, KesSylKohTewMar-JCP-18}) \titou{and can be considered as a representative set for typical quantum chemical calculations on small organic molecules}.
As a method $\modY$ we employ either CCSD(T) or exFCI.
Here, exFCI stands for extrapolated FCI energies computed with the CIPSI algorithm. \cite{HurMalRan-JCP-73, GinSceCaf-CJC-13, GinSceCaf-JCP-15}
@ -546,7 +546,7 @@ Encouraged by these results obtained for weakly correlated systems, we are curre
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Supporting information}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
See {\SI} for raw data associated with the atomization energies of the four diatomics and the G2 correlation energies.
See {\SI} for raw data associated with the atomization energies of the four diatomics and the G2 atomization energies.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements}