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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 %%% %%% TABLE II %%%
\begin{table} \begin{table}
\caption{ \caption{
Statistical analysis (in \kcal) of the G2 correlation energies depicted in Fig.~\ref{fig:G2_Ec}. 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 correlation energies. 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. CA corresponds to the number of cases (out of 55) obtained with chemical accuracy.
See {\SI} for raw data. See {\SI} for raw data.
\label{tab:stats}} \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]{VTZ}
\includegraphics[width=\linewidth]{VQZ} \includegraphics[width=\linewidth]{VQZ}
\caption{ \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}). The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
See {\SI} for raw data. See {\SI} for raw data.
\label{fig:G2_Ec}} \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). 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.} \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} \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}. 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. 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} 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
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\section*{Supporting information} \section*{Supporting information}
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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.
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\begin{acknowledgements} \begin{acknowledgements}