64 lines
2.5 KiB
TeX
64 lines
2.5 KiB
TeX
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\documentclass[aip,jcp,reprint,onecolumn,noshowkeys]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem}
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\usepackage{mathpazo,libertine}
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\usepackage[normalem]{ulem}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{RGB}{0, 180, 0}
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\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}}
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\newcommand{\cdash}{\multicolumn{1}{c}{---}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\mr}{\multirow}
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\newcommand{\SI}{\textcolor{blue}{supplementary material}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
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\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
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\begin{document}
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\title{Supplementary Information for ``A Density-Based Basis Set Correction For Wave Function Theory''}
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\author{Bath\'elemy Pradines}
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\affiliation{\LCPQ}
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\author{Anthony Scemama}
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\affiliation{\LCPQ}
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\author{Julien Toulouse}
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\affiliation{\LCT}
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\author{Pierre-Fran\c{c}ois Loos}
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\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Emmanuel Giner}
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\affiliation{\LCT}
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\begin{abstract}
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\end{abstract}
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\maketitle
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational details}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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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.
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The CCSD(T) calculations have been performed with Gaussian09 with standard threshold values. \cite{g09}
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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}.
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RS-DFT calculations are performed with {\QP}. \cite{QP2}
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For the quadrature grid, we employ ... radial and angular points.
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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 ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z}$).
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational details}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{../G2_srDFT}
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\end{document}
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