Initial commit by T2

Manuscript/Ex-srDFT.tex

@@ -0,0 +1,145 @@
+\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
+\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
+
+\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}}}
+
+\usepackage{hyperref}
+\hypersetup{
+    colorlinks=true,
+    linkcolor=blue,
+    filecolor=blue,      
+    urlcolor=blue,
+    citecolor=blue
+}
+\newcommand{\cdash}{\multicolumn{1}{c}{---}}
+\newcommand{\mc}{\multicolumn}
+\newcommand{\fnm}{\footnotemark}
+\newcommand{\fnt}{\footnotetext}
+\newcommand{\mcc}[1]{\multicolumn{1}{c}{#1}}
+\newcommand{\mr}{\multirow}
+\newcommand{\SI}{\textcolor{blue}{supporting information}}
+	
+% energies
+\newcommand{\EHF}{E_\text{HF}}
+\newcommand{\Ec}{E_\text{c}}
+\newcommand{\EPT}{E_\text{PT2}}
+\newcommand{\EFCI}{E_\text{FCI}}
+\newcommand{\EsCI}{E_\text{sCI}}
+\newcommand{\EDMC}{E_\text{DMC}}
+\newcommand{\EexFCI}{E_\text{exFCI}}
+\newcommand{\EexDMC}{E_\text{exDMC}}
+
+\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
+
+% units
+\newcommand{\IneV}[1]{#1 eV}
+\newcommand{\InAU}[1]{#1 a.u.}
+\newcommand{\InAA}[1]{#1 \AA}
+
+\newcommand{\pis}{\pi^\star}
+\newcommand{\si}{\sigma}
+\newcommand{\sis}{\sigma^\star}
+
+\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
+
+\begin{document}	
+
+\title{Prout}
+
+%\author{Pierre-Fran\c{c}ois Loos}
+%\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
+%\affiliation{\LCPQ}
+%\author{Anthony Scemama}
+%\affiliation{\LCPQ}
+
+\begin{abstract}
+\end{abstract}
+
+%\maketitle
+
+
+%%% TABLE 1 %%%
+	\begin{squeezetable}
+	\begin{table}
+	\caption{
+	Total energies (in hartree) and adiabatic transition energies (in eV) of excited states of methylene for various methods and basis sets.}
+	\begin{ruledtabular}{}
+	\begin{tabular}{lccdd}
+	Method	&	Basis set	&	State			&	\mcc{Total energy (a.u.)}	&	\mcc{Excitation energy (eV)}	\\
+	\hline
+	CIPSI		&	AVDZ		&	$1\,^{3}B_1$	&	-39.04846(1)	&			\\
+				&				&	$1\,^{1}A_1$	&	-39.03225(1)	&	0.441	\\
+				&				&	$1\,^{1}B_1$	&	-38.99203(1)	&	1.536	\\
+				&				&	$2\,^{1}A_1$	&	-38.95076(1)	&	2.659	\\	
+	CIPSI		&	AVTZ		&	$1\,^{3}B_1$	&	-39.08064(3)	&			\\
+				&				&	$1\,^{1}A_1$	&	-39.06565(2)	&	0.408	\\
+				&				&	$1\,^{1}B_1$	&	-39.02833(1)	&	1.423	\\
+				&				&	$2\,^{1}A_1$	&	-38.98709(1)	&	2.546	\\	
+	CIPSI		&	AVQZ		&	$1\,^{3}B_1$	&	-39.08854(1)	&		\\
+				&				&	$1\,^{1}A_1$	&	-39.07402(2)	&	0.395	\\
+				&				&	$1\,^{1}B_1$	&	-39.03711(1)	&	1.399	\\
+				&				&	$2\,^{1}A_1$	&	-38.99607(1)	&	2.516	\\	
+	CIPSI		&	AV5Z		&	$1\,^{3}B_1$	&	-39.09079(1)	&		\\
+				&				&	$1\,^{1}A_1$	&	-39.07647(1)	&	0.390	\\
+				&				&	$1\,^{1}B_1$	&	-39.03964(3)	&	1.392	\\
+				&				&	$2\,^{1}A_1$	&	-38.99867(1)	&	2.507	\\	
+	CIPSI+srLDA	&	AVDZ		&	$1\,^{3}B_1$	&		&			\\
+				&				&	$1\,^{1}A_1$	&		&	0.347	\\
+				&				&	$1\,^{1}B_1$	&		&	1.431	\\
+				&				&	$2\,^{1}A_1$	&		&	2.590	\\	
+	CIPSI+srLDA	&	AVTZ		&	$1\,^{3}B_1$	&		&			\\
+				&				&	$1\,^{1}A_1$	&		&	0.360	\\
+				&				&	$1\,^{1}B_1$	&		&	1.377	\\
+				&				&	$2\,^{1}A_1$	&		&	2.513	\\	
+	CIPSI+srLDA	&	AVQZ		&	$1\,^{3}B_1$	&		&		\\
+				&				&	$1\,^{1}A_1$	&		&	0.371	\\
+				&				&	$1\,^{1}B_1$	&		&	1.376	\\
+				&				&	$2\,^{1}A_1$	&		&	2.498	\\	
+	CIPSI+srPBE	&	AVDZ		&	$1\,^{3}B_1$	&		&			\\
+				&				&	$1\,^{1}A_1$	&		&	0.358	\\
+				&				&	$1\,^{1}B_1$	&		&	1.420	\\
+				&				&	$2\,^{1}A_1$	&		&	2.529	\\	
+	CIPSI+srPBE	&	AVTZ		&	$1\,^{3}B_1$	&		&			\\
+				&				&	$1\,^{1}A_1$	&		&	0.373	\\
+				&				&	$1\,^{1}B_1$	&		&	1.383	\\
+				&				&	$2\,^{1}A_1$	&		&	2.496	\\	
+	CIPSI+srPBE	&	AVQZ		&	$1\,^{3}B_1$	&		&		\\
+				&				&	$1\,^{1}A_1$	&		&	0.380	\\
+				&				&	$1\,^{1}B_1$	&		&	1.381	\\
+				&				&	$2\,^{1}A_1$	&		&	2.492	\\	
+	SHCI		&	AVQZ		&	$1\,^{3}B_1$	&	-39.08849(1)	&			\\
+				&				&	$1\,^{1}A_1$	&	-39.07404(1)	&	0.393	\\
+				&				&	$1\,^{1}B_1$	&	-39.03711(1)	&	1.398	\\
+				&				&	$2\,^{1}A_1$	&	-38.99603(1)	&	2.516	\\
+	CR-EOMCC (2,3)D&	AVQZ	&	$1\,^{3}B_1$	&	-39.08817		&			\\
+				&				&	$1\,^{1}A_1$	&	-39.07303		&	0.412	\\
+				&				&	$1\,^{1}B_1$	&	-39.03450		&	1.460	\\
+				&				&	$2\,^{1}A_1$	&	-38.99457		&	2.547	\\
+	FCI			&	TZ2P		&	$1\,^{3}B_1$	&	-39.066738		&			\\
+				&				&	$1\,^{1}A_1$	&	-39.048984		&	0.483	\\
+				&				&	$1\,^{1}B_1$	&	-39.010059		&	1.542	\\
+				&				&	$2\,^{1}A_1$	&	-38.968471		&	2.674	\\
+	DMC			&				&	$1\,^{3}B_1$	&					&			\\
+				&				&	$1\,^{1}A_1$	&					&	0.406	\\
+				&				&	$1\,^{1}B_1$	&					&	1.416	\\
+				&				&	$2\,^{1}A_1$	&					&	2.524	\\
+	Exp.		&				&	$1\,^{3}B_1$	&					&			\\
+				&				&	$1\,^{1}A_1$	&					&	0.400	\\
+				&				&	$1\,^{1}B_1$	&					&	1.411	\\
+	\end{tabular}
+	\end{ruledtabular}
+	\end{table}
+	\end{squeezetable}
+%%% %%% %%%
+
+
+
+
+\bibliography{Ex-srDFT}
+
+\end{document}