added paragraph for mu(r)

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Emmanuel Giner 2019-05-09 00:48:21 +02:00
parent 7ff03c87ce
commit f3bb7ee298

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@ -468,8 +468,10 @@ In most cases, the basis-set corrected triple-$\zeta$ atomization energies are o
\label{fig:N2}} \label{fig:N2}}
\end{figure} \end{figure}
\titou{Figure \ref{fig:N2} shows $\rsmu{}{}(z)$ along the molecular axis ($z$) for \ce{N2} in various basis sets. \manu{A fundamental quantity for the present basis set correction is shape of the function $\rsmu{}{\Bas}(\br{})$ in space. As $\rsmu{}{\Bas}(\br{})$ should tend to infinity in any points in space when reaching the CBS, the local value of $\rsmu{}{\Bas}(\br{})$ can be used to quantify quality of a given basis set in a given point in space. Indeed, the larger the value of $\rsmu{}{\Bas}(\br{})$, the closer it is to the CBS limit, and therefore the smaller will be the energetic correction.
Short discussion to be added by Manu.} In order to qualitatively illustrate how the basis set correction operates, we report in Figure \ref{fig:N2} $\rsmu{}{\Bas}(z)$ along the molecular axis ($z$) for \ce{N2} and $\Bas=\{\text{cc-pVDZ, cc-pVTZ, cc-pVQZ}\}$.
This figure illustrates several general trends: i) the global value of $\rsmu{}{\Bas}(z)$ is much larger 0.5 which is the standard value used in RS-DFT ii) the local value of $\rsmu{}{\Bas}(z)$ systematically grows when improving the basis set $\Bas$, which means that the total DFT correction will diminish while improving the basis set, iii) the value of $\rsmu{}{\Bas}(z)$ are highly non uniform in space, illustrating the non homogeneity of the basis sets, iv) the value of $\rsmu{}{\Bas}(z)$ are signigicantly larger close to the nucleis, a signature that atom-centered basis sets describe better these regions than the bonding region.
}
%%% TABLE II %%% %%% TABLE II %%%
\begin{table} \begin{table}