diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex index 45cb726..dff9659 100644 --- a/Manuscript/srDFT_SC.tex +++ b/Manuscript/srDFT_SC.tex @@ -1,5 +1,5 @@ \documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1} -\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amsmath,amssymb,amsfonts,physics,mhchem,xspace} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amsmath,amssymb,amsfonts,physics,mhchem,xspace,subfigure} \usepackage[utf8]{inputenc} \usepackage[T1]{fontenc} @@ -620,16 +620,21 @@ The performance of each of these functionals is tested in the following. Note th \section{Results} \label{sec:results} \begin{figure*} + \subfigure[cc-pVDZ]{ \includegraphics[width=0.45\linewidth]{data/H10/DFT_vdzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/H10/DFT_vdzE_relat_zoom.pdf} + } + \subfigure[cc-pVTZ]{ \includegraphics[width=0.45\linewidth]{data/H10/DFT_vtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/H10/DFT_vtzE_relat_zoom.pdf} + } + \subfigure[cc-pVQZ]{ \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf} + } \caption{ - Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using various basis sets : a,b) cc-pVDZ, c,d) cc-pVTZ and e,f) cc-pVQZ. + Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets. The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}. -% \alert{The reported energy is divided by the number of atoms in the chain.} \label{fig:H10}} \end{figure*} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -712,12 +717,16 @@ It should be stressed that the computational cost of the basis-set correction (s %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure*} + \subfigure[aug-cc-pVDZ]{ \includegraphics[width=0.45\linewidth]{data/N2/DFT_avdzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/N2/DFT_avdzE_relat_zoom.pdf} + } + \subfigure[aug-cc-pVTZ]{ \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf} + } \caption{ - Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}. + Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}. \label{fig:N2}} \end{figure*} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -752,12 +761,16 @@ Analyzing more carefully the performance of the different types of approximate f %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure*} - \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf} + \subfigure[aug-cc-pVDZ]{ + \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat_zoom.pdf} - \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf} + } + \subfigure[aug-cc-pVTZ]{ + \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf} + } \caption{ - Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets. + Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}. \label{fig:O2}} \end{figure*} @@ -779,12 +792,16 @@ The estimated exact energies are based on a fit of experimental data and obtaine %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{figure*} + \subfigure[aug-cc-pVDZ]{ \includegraphics[width=0.45\linewidth]{data/F2/DFT_avdzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/F2/DFT_avdzE_relat_zoom.pdf} + } + \subfigure[aug-cc-pVTZ]{ \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf} \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf} + } \caption{ - Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets. + Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}. The estimated exact energies are based on a fit of the non-relativistic valence-only CEEIS data extracted from Ref.~\onlinecite{BytNagGorRue-JCP-07}. \label{fig:F2}}