From 4157c018a7ec869d5be77b076dbadba4d0a4d65c Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Sat, 11 Jan 2020 21:35:59 +0100
Subject: [PATCH] start table

---
 BSE-PES.tex | 26 ++++++++++++++++++++++++++
 1 file changed, 26 insertions(+)

diff --git a/BSE-PES.tex b/BSE-PES.tex
index ad2c372..1a505ea 100644
--- a/BSE-PES.tex
+++ b/BSE-PES.tex
@@ -387,6 +387,7 @@ As a final remark, we point out that Eq.~\eqref{eq:EtotBSE} can be easily genera
 \label{sec:comp_details}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 All the preliminary {\GW} calculations performed to obtain the screened Coulomb operator and the quasiparticle energies have been done using a Hartree-Fock (HF) starting point, which is a very adequate choice in the case of the (small) systems that we consider here.
+Dunning's basis sets are defined in cartesian gaussians. 
 Both perturbative {\GW} (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} and partially self-consistent {\evGW} \cite{Hybertsen_1986, Shishkin_2007, Blase_2011, Faber_2011} calculations are employed as starting point to compute the BSE neutral excitations.
 These will be labeled as BSE@{\GOWO} and BSE@{\evGW}, respectively.
 In the case of {\GOWO}, the quasiparticle energies have been obtained by linearizing the non-linear, frequency-dependent quasiparticle equation.
@@ -402,6 +403,31 @@ This step is, by far, the computational bottleneck in our current implementation
 \label{sec:PES}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
+%%% TABLE I %%%
+\begin{table*}
+\caption{
+Equilibrium distances of ground and excited states of diatomic molecules obtained at various levels of theory.}
+\label{tab:Req}
+	
+	\begin{ruledtabular}
+	\begin{tabular}{llcccccccc}
+				&				&	\mc{2}{c}{FCI}				&	\mc{2}{c}{CC3}				&	\mc{2}{c}{BSE@{\GOWO}}	&	\mc{2}{c}{BSE@{\evGW}}		\\
+									\cline{3-4}						\cline{5-6}						\cline{7-8}						\cline{9-10}
+	Molecule	&	State		&	cc-pVDZ		&	cc-pVTZ		&	cc-pVDZ		&	cc-pVTZ		&	cc-pVDZ		&	cc-pVTZ		&	cc-pVDZ		&	cc-pVTZ			\\
+	\hline
+	\ce{H2}		&	$S_0$		&		1.438	&	1.403			&				&				&	1.440		&				&	1.432		&					\\
+				&	$S_2$		&				&					&				&				&	1.451		&				&	1.442		&					\\
+				&	$S_5$		&				&					&				&				&	1.781		&				&	1.778		&					\\
+	\ce{LiH}	&				&				&				&	\\
+	\ce{LiF}	&				&				&				&	\\
+	\ce{HCl}	&				&				&				&	\\
+	\ce{N2}		&				&				&				&	\\
+	\ce{CO}		&				&				&				&	\\
+	\ce{BF}		&				&				&				&	\\
+	\end{tabular}
+	\end{ruledtabular}
+\end{table*}
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \subsection{Hydrogen molecule}
 \label{sec:H2}