diff --git a/Manuscript/SI/G2_srDFT-SI.tex b/Manuscript/SI/G2_srDFT-SI.tex new file mode 100644 index 0000000..7f9fe4c --- /dev/null +++ b/Manuscript/SI/G2_srDFT-SI.tex @@ -0,0 +1,63 @@ +\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}