diff --git a/Manuscript/C2_VXZ.pdf b/Manuscript/C2_VXZ.pdf deleted file mode 100644 index 49ffac3..0000000 Binary files a/Manuscript/C2_VXZ.pdf and /dev/null differ diff --git a/Manuscript/F2_VXZ.pdf b/Manuscript/F2_VXZ.pdf deleted file mode 100644 index 15a24dc..0000000 Binary files a/Manuscript/F2_VXZ.pdf and /dev/null differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 5f7aa6a..753029f 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -330,7 +330,7 @@ The short-range LDA correlation functional relies on the transferability of the In order to correct such a defect, we propose here a new Perdew-Burke-Ernzerhof (PBE)-based ECMD functional \begin{equation} \label{eq:def_pbe_tot} - \titou{\bE{\PBE}{\Bas}[\n{}{},s,\rsmu{}{\Bas}] = + \titou{\bE{\PBE}{\Bas}[\n{}{},\rsmu{}{\Bas}] = \int \n{}{}(\br{}) \be{\text{c,md}}{\sr,\PBE}\qty(\n{}{}(\br{}),s(\br{}),\zeta(\br{}),\rsmu{}{\Bas}(\br{})) \dbr{},} \end{equation} \titou{(where $s$ is the reduced gradient)} inspired by the recent functional proposed by some of the authors. \cite{FerGinTou-JCP-18} @@ -378,7 +378,7 @@ with and the corresponding FC range-separation function $\rsmuFC{}{\Bas}(\br{}) = (\sqrt{\pi}/2) \WFC{}{\Bas}(\br{},\br{})$. It is noteworthy that, within the present definition, $\WFC{}{\Bas}(\br{1},\br{2})$ still tends to the regular Coulomb interaction as $\Bas \to \infty$. -Defining $\nFC{\modZ}{\Bas}$ \manu{and $\tilde{s}_{\modZ}^{\Bas}$} as the FC (i.e.~valence-only) one-electron density \manu{and reduced gradient, respectively,} obtained with a method $\modZ$ in $\Bas$, the FC contribution of the complementary functional is then approximated by $\bE{\LDA}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$ or $\bE{\PBE}{\Bas}[\nFC{\modZ}{\Bas},\manu{\tilde{s}_{\modZ}^{\Bas}},\rsmuFC{}{\Bas}]$. +Defining $\nFC{\modZ}{\Bas}$ as the FC (i.e.~valence-only) one-electron density obtained with a method $\modZ$ in $\Bas$, the FC contribution of the complementary functional is then approximated by $\bE{\LDA}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$ or $\bE{\PBE}{\Bas}[\nFC{\modZ}{\Bas},\rsmuFC{}{\Bas}]$. %================================================================= %\subsection{Computational considerations} @@ -402,13 +402,13 @@ iii) vanishes in the CBS limit, hence guaranteeing an unaltered CBS limit for a %%% FIGURE 1 %%% \begin{figure*} - \includegraphics[width=0.30\linewidth]{C2_VXZ} + \includegraphics[width=0.30\linewidth]{fig1a} \hspace{1cm} - \includegraphics[width=0.30\linewidth]{O2_VXZ} + \includegraphics[width=0.30\linewidth]{fig1b} \\ - \includegraphics[width=0.30\linewidth]{N2_VXZ} + \includegraphics[width=0.30\linewidth]{fig1c} \hspace{1cm} - \includegraphics[width=0.30\linewidth]{F2_VXZ} + \includegraphics[width=0.30\linewidth]{fig1d} \caption{ Deviation (in \kcal) from CBS atomization energies of \ce{C2} (top left), \ce{O2} (top right), \ce{N2} (bottom left) and \ce{F2} (bottom right) obtained with various methods and basis sets. The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}). @@ -446,9 +446,9 @@ iii) vanishes in the CBS limit, hence guaranteeing an unaltered CBS limit for a %%% FIGURE 2 %%% \begin{figure*} - \includegraphics[width=\linewidth]{VDZ} - \includegraphics[width=\linewidth]{VTZ} - \includegraphics[width=\linewidth]{VQZ} + \includegraphics[width=\linewidth]{fig2a} + \includegraphics[width=\linewidth]{fig2b} + \includegraphics[width=\linewidth]{fig2c} \caption{ 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}). diff --git a/Manuscript/N2_VXZ.pdf b/Manuscript/N2_VXZ.pdf deleted file mode 100644 index bd00734..0000000 Binary files a/Manuscript/N2_VXZ.pdf and /dev/null differ diff --git a/Manuscript/O2_VXZ.pdf b/Manuscript/O2_VXZ.pdf deleted file mode 100644 index a7724b7..0000000 Binary files a/Manuscript/O2_VXZ.pdf and /dev/null differ diff --git a/Manuscript/SI/G2_srDFT-SI.tex b/Manuscript/SI/G2_srDFT-SI.tex index 17c9197..75acd59 100644 --- a/Manuscript/SI/G2_srDFT-SI.tex +++ b/Manuscript/SI/G2_srDFT-SI.tex @@ -116,7 +116,7 @@ \begin{document} -\title{Supplementary Information for ``A Density-Based Basis Set Correction For Wave Function Theory''} +\title{Supplementary Information for ``A Density-Based Basis-Set Correction For Wave Function Theory''} \author{Pierre-Fran\c{c}ois Loos} \email{loos@irsamc.ups-tlse.fr} diff --git a/Manuscript/VDZ.pdf b/Manuscript/VDZ.pdf deleted file mode 100644 index 91d1199..0000000 Binary files a/Manuscript/VDZ.pdf and /dev/null differ diff --git a/Manuscript/VQZ.pdf b/Manuscript/VQZ.pdf deleted file mode 100644 index e760b12..0000000 Binary files a/Manuscript/VQZ.pdf and /dev/null differ diff --git a/Manuscript/VTZ.pdf b/Manuscript/VTZ.pdf deleted file mode 100644 index 6bcae24..0000000 Binary files a/Manuscript/VTZ.pdf and /dev/null differ