\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,wrapfig} \usepackage{natbib} \usepackage[extra]{tipa} \bibliographystyle{achemso} \AtBeginDocument{\nocite{achemso-control}} \usepackage{mathpazo,libertine} \usepackage{hyperref} \hypersetup{ colorlinks=true, linkcolor=blue, filecolor=blue, urlcolor=blue, citecolor=blue } \urlstyle{same} \newcommand{\alert}[1]{\textcolor{red}{#1}} \definecolor{darkgreen}{HTML}{009900} \usepackage[normalem]{ulem} \newcommand{\titou}[1]{\textcolor{red}{#1}} \newcommand{\jt}[1]{\textcolor{purple}{#1}} \newcommand{\manu}[1]{\textcolor{darkgreen}{#1}} \newcommand{\toto}[1]{\textcolor{brown}{#1}} \newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} \newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}} \newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}} \newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}} \newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}} \newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}} \newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} \newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}} \usepackage{hyperref} \hypersetup{ colorlinks=true, linkcolor=blue, filecolor=blue, urlcolor=blue, citecolor=blue } \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} \newcommand{\SI}{\textcolor{blue}{supporting information}} \newcommand{\QP}{\textsc{quantum package}} % methods \newcommand{\evGW}{ev$GW$} \newcommand{\qsGW}{qs$GW$} \newcommand{\GOWO}{$G_0W_0$} \newcommand{\GW}{$GW$} \newcommand{\GnWn}[1]{$G_{#1}W_{#1}$} % operators \newcommand{\hH}{\Hat{H}} % energies \newcommand{\Ec}{E_\text{c}} \newcommand{\EHF}{E_\text{HF}} \newcommand{\EKS}{E_\text{KS}} \newcommand{\EcK}{E_\text{c}^\text{Klein}} \newcommand{\EcRPA}{E_\text{c}^\text{RPA}} \newcommand{\EcGM}{E_\text{c}^\text{GM}} \newcommand{\EcMP}{E_c^\text{MP2}} \newcommand{\Egap}{E_\text{gap}} \newcommand{\IP}{\text{IP}} \newcommand{\EA}{\text{EA}} \newcommand{\RH}{R_{\ce{H2}}} \newcommand{\RF}{R_{\ce{F2}}} \newcommand{\RBeO}{R_{\ce{BeO}}} % orbital energies \newcommand{\nDIIS}{N^\text{DIIS}} \newcommand{\maxDIIS}{N_\text{max}^\text{DIIS}} \newcommand{\nSat}[1]{N_{#1}^\text{sat}} \newcommand{\eSat}[2]{\epsilon_{#1,#2}} \newcommand{\e}[1]{\epsilon_{#1}} \newcommand{\eHF}[1]{\epsilon^\text{HF}_{#1}} \newcommand{\teHF}[1]{\Tilde{\epsilon}^\text{HF}_{#1}} \newcommand{\eKS}[1]{\epsilon^\text{KS}_{#1}} \newcommand{\eQP}[1]{\epsilon^\text{QP}_{#1}} \newcommand{\eGOWO}[1]{\epsilon^\text{\GOWO}_{#1}} \newcommand{\eGW}[1]{\epsilon^\text{\GW}_{#1}} \newcommand{\eGnWn}[2]{\epsilon^\text{\GnWn{#2}}_{#1}} \newcommand{\de}[1]{\Delta\epsilon_{#1}} \newcommand{\deHF}[1]{\Delta\epsilon^\text{HF}_{#1}} \newcommand{\Om}[1]{\Omega_{#1}} \newcommand{\eHOMO}{\epsilon_\text{HOMO}} \newcommand{\eLUMO}{\epsilon_\text{LUMO}} \newcommand{\HOMO}{\text{HOMO}} \newcommand{\LUMO}{\text{LUMO}} % Matrix elements \newcommand{\A}[1]{A_{#1}} \newcommand{\B}[1]{B_{#1}} \newcommand{\tA}{\Tilde{A}} \newcommand{\tB}{\Tilde{B}} \renewcommand{\S}[1]{S_{#1}} \newcommand{\G}[1]{G_{#1}} \newcommand{\Po}[1]{P_{#1}} \newcommand{\W}[1]{W_{#1}} \newcommand{\Wc}[1]{W^\text{c}_{#1}} \newcommand{\vc}[1]{v_{#1}} \newcommand{\SigX}[1]{\Sigma^\text{x}_{#1}} \newcommand{\SigC}[1]{\Sigma^\text{c}_{#1}} \newcommand{\tSigC}[1]{\Tilde{\Sigma}^\text{c}_{#1}} \newcommand{\SigCp}[1]{\Sigma^\text{p}_{#1}} \newcommand{\SigCh}[1]{\Sigma^\text{h}_{#1}} \newcommand{\SigGW}[1]{\Sigma^\text{\GW}_{#1}} \newcommand{\Z}[1]{Z_{#1}} % Matrices \newcommand{\bG}{\boldsymbol{G}} \newcommand{\bW}{\boldsymbol{W}} \newcommand{\bvc}{\boldsymbol{v}} \newcommand{\bSig}{\boldsymbol{\Sigma}} \newcommand{\bSigX}{\boldsymbol{\Sigma}^\text{x}} \newcommand{\bSigC}{\boldsymbol{\Sigma}^\text{c}} \newcommand{\bSigGW}{\boldsymbol{\Sigma}^\text{\GW}} \newcommand{\be}{\boldsymbol{\epsilon}} \newcommand{\bDelta}{\boldsymbol{\Delta}} \newcommand{\beHF}{\boldsymbol{\epsilon}^\text{HF}} \newcommand{\beGW}{\boldsymbol{\epsilon}^\text{\GW}} \newcommand{\beGnWn}[1]{\boldsymbol{\epsilon}^\text{\GnWn{#1}}} \newcommand{\bdeGnWn}[1]{\Delta\boldsymbol{\epsilon}^\text{\GnWn{#1}}} \newcommand{\bde}{\boldsymbol{\Delta\epsilon}} \newcommand{\bdeHF}{\boldsymbol{\Delta\epsilon}^\text{HF}} \newcommand{\bdeGW}{\boldsymbol{\Delta\epsilon}^\text{GW}} \newcommand{\bOm}{\boldsymbol{\Omega}} \newcommand{\bA}{\boldsymbol{A}} \newcommand{\bB}{\boldsymbol{B}} \newcommand{\bX}{\boldsymbol{X}} \newcommand{\bY}{\boldsymbol{Y}} \newcommand{\bZ}{\boldsymbol{Z}} \newcommand{\fc}{f_\text{c}} \newcommand{\Vc}{V_\text{c}} \newcommand{\MO}[1]{\phi_{#1}} % coordinates \newcommand{\br}[1]{\mathbf{r}_{#1}} \renewcommand{\b}[1]{\mathbf{#1}} \renewcommand{\d}{\text{d}} \newcommand{\dbr}[1]{d\br{#1}} \renewcommand{\bra}[1]{\ensuremath{\langle #1 \vert}} \renewcommand{\ket}[1]{\ensuremath{\vert #1 \rangle}} \renewcommand{\braket}[2]{\ensuremath{\langle #1 \vert #2 \rangle}} \newcommand{\ISCD}{Institut des Sciences du Calcul et des Donn\'ees, Sorbonne Universit\'e, Paris, France} \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France} \newcommand{\IUF}{Institut Universitaire de France, Paris, France} \begin{document} \title{Supplementary Materials for ``A Density-Based Basis Set Correction for GW Methods''} \author{Pierre-Fran\c{c}ois Loos} \email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \author{Barth\'el\'emy Pradines} \affiliation{\LCT} \affiliation{\ISCD} \author{Anthony Scemama} \affiliation{\LCPQ} \author{Emmanuel Giner} \affiliation{\LCT} \author{Julien Toulouse} \email[Corresponding author: ]{toulouse@lct.jussieu.fr} \affiliation{\LCT} \affiliation{\IUF} \begin{abstract} \end{abstract} \maketitle \begin{figure*} \includegraphics[width=\linewidth]{IP_G0W0HF} \caption{ IPs (in eV) computed at the {\GOWO}@HF (black circles), {\GOWO}@HF+srLDA (red squares), and {\GOWO}@HF+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z) for the 20 smallest molecules of the GW100 set. The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets. \label{fig:IP_G0W0HF} } \end{figure*} \begin{figure*} \includegraphics[width=\linewidth]{IP_G0W0PBE0} \caption{ IPs (in eV) computed at the {\GOWO}@PBE0 (black circles), {\GOWO}@PBE0+srLDA (red squares), and {\GOWO}@PBE0+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z) for the 20 smallest molecules of the GW100 set. The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets. \label{fig:IP_G0W0HF} } \end{figure*} \bibliography{../GW-srDFT,../GW-srDFT-control} \end{document}