\documentclass[aip,jcp,reprint,onecolumn,noshowkeys]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem} \usepackage{mathpazo,libertine} \usepackage[normalem]{ulem} \newcommand{\alert}[1]{\textcolor{red}{#1}} \definecolor{darkgreen}{RGB}{0, 180, 0} \newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} \newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}} \newcommand{\cdash}{\multicolumn{1}{c}{---}} \newcommand{\mc}{\multicolumn} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\mr}{\multirow} \newcommand{\SI}{\textcolor{blue}{supplementary material}} \newcommand{\QP}{\textsc{quantum package}} \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France} \begin{document} \title{Supplementary Information for ``A Density-Based Basis Set Correction For Wave Function Theory''} \author{Bath\'elemy Pradines} \affiliation{\LCPQ} \author{Anthony Scemama} \affiliation{\LCPQ} \author{Julien Toulouse} \affiliation{\LCT} \author{Pierre-Fran\c{c}ois Loos} \email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \author{Emmanuel Giner} \affiliation{\LCT} \begin{abstract} \end{abstract} \maketitle %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Computational details} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% All the geometries have been extracted from Ref.~\onlinecite{HauJanScu-JCP-2009} and have performed at the B3LYP/6-31G(2df,p) level of theory. The CCSD(T) calculations have been performed with Gaussian09 with standard threshold values. \cite{g09} Frozen core calculations are defined as such: a \ce{He} core is frozen from \ce{B} to \ce{Mg}, while a \ce{Ne} core is frozen from \ce{Al} to \ce{Xe}. RS-DFT calculations are performed with {\QP}. \cite{QP2} For the quadrature grid, we employ ... radial and angular points. The reference values for the atomization energies are extracted from Ref.~\onlinecite{HauKlo-JCP-12} and corresponds to frozen-core non-relativisticatomization energies obtained at the CCSD(T)(F12)/cc-pVQZ-F12 level of theory corrected for higher-excitation contributions ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z}$). %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Computational details} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \bibliography{../G2_srDFT} \end{document}