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BSE-PES.tex

@@ -419,6 +419,7 @@ The numerical integration required to compute the correlation energy along the a
 Comparison with the so-called plasmon (or trace) formula \cite{Furche_2008} at the RPA level has confirmed the excellent accuracy of this quadrature scheme over $\IS$. 
 
 For comparison purposes, we have also computed the PES at the MP2, CC2 \cite{Christiansen_1995}, CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} levels of theory using DALTON. \cite{dalton}
+The computational cost of these methods, in their usual implementation, scale as $\order*{N^5}$, $\order*{N^5}$, $\order*{N^6}$, and $\order*{N^7}$, respectively.
 All the other calculations have been performed with our locally developed $GW$ software. \cite{Loos_2018,Veril_2018}
 As one-electron basis sets, we employ the Dunning family (cc-pVXZ) defined with cartesian gaussian functions. 
 Unless, otherwise stated, the frozen-core approximation has not been enforced in our calculations in order to provide a fair comparison between methods.
@@ -463,10 +464,10 @@ The reference CC3 and corresponding BSE@{\GOWO}@HF data are highlighted in bold
 					&	cc-pVTZ		&	1.393	&	3.004	&	2.968	&	2.405	&	2.095	&	2.144	&	2.383	&	2.636	\\
 					&	cc-pVQZ		&	1.391	&	3.008	&	2.970	&	2.395	&	2.091	&	2.137	&	2.382	&	2.634	\\
 	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&	3.042	&	3.000	&	2.454	&	2.107	&	2.153	&	2.407	&	2.700	\\
-					&	cc-pVTZ		&	1.404	& 	3.023	&	glitch	&	2.410	&	2.068	&	2.116	&	glitch	&	glitch	\\
+					&	cc-pVTZ		&	1.404	& 	3.023	&			&	2.410	&	2.068	&	2.116	&			&			\\
 					&	cc-pVQZ		&\rb{1.399}	&\rb{3.017}	&\rb{}		&\rb{}		&\rb{}		&\rb{}		&\rb{}		&\rb{}		\\
 	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019	&	2.994	&	2.436	&	2.083	&	2.144	&	2.403	&	2.691	\\
-					&	cc-pVTZ		&	1.388	&	3.013	&	glitch	&	2.408	&	2.065	&	2.114	&	glitch	&	glitch	\\
+					&	cc-pVTZ		&	1.388	&	3.013	&			&	2.408	&	2.065	&	2.114	&			&			\\
 					&	cc-pVQZ		&	1.382	&	3.013	&			&			&			&			&			&			\\
 	RPAx@HF			&	cc-pVDZ		&	1.428	&	3.040	&	2.998	&	2.424	&	2.077	&	2.130	&	2.417	&	2.611	\\
 					&	cc-pVTZ		&	1.395	&	3.003	&	2.971	&	2.400	&	2.046	&	2.110	&	2.368	&	2.568	\\
@@ -541,10 +542,10 @@ Note that these irregularities would be genuine discontinuities in the case of {
 
 %%% FIG 2 %%%
 \begin{figure*}
-	\includegraphics[height=0.35\linewidth]{LiF_GS_VTZ}
+	\includegraphics[height=0.35\linewidth]{LiF_GS_VQZ}
 	\includegraphics[height=0.35\linewidth]{HCl_GS_VTZ}
 \caption{
-Ground-state PES of \ce{LiF} (left) and \ce{HCl} (right) around their respective equilibrium geometry obtained at various levels of theory with the \titou{cc-pVTZ} basis set. 
+Ground-state PES of \ce{LiF} (left) and \ce{HCl} (right) around their respective equilibrium geometry obtained at various levels of theory with the \titou{cc-pVQZ} basis set. 
 Additional graphs for other basis sets and within the frozen-core approximation can be found in the {\SI}.
 \label{fig:PES-LiF-HCl}
 }
@@ -556,11 +557,11 @@ In that case again, the performance of BSE@{\GOWO}@HF are outstanding, as shown
 
 %%% FIG 3 %%%
 \begin{figure*}
-	\includegraphics[height=0.26\linewidth]{N2_GS_VTZ}
+	\includegraphics[height=0.26\linewidth]{N2_GS_VQZ}
-	\includegraphics[height=0.26\linewidth]{CO_GS_VTZ}
+	\includegraphics[height=0.26\linewidth]{CO_GS_VQZ}
 	\includegraphics[height=0.26\linewidth]{BF_GS_VTZ}
 \caption{
-Ground-state PES of the isoelectronic series \ce{N2} (left), \ce{CO} (center), and \ce{BF} (right) around their respective equilibrium geometry obtained at various levels of theory with the \titou{cc-pVTZ} basis set. 
+Ground-state PES of the isoelectronic series \ce{N2} (left), \ce{CO} (center), and \ce{BF} (right) around their respective equilibrium geometry obtained at various levels of theory with the \titou{cc-pVQZ} basis set. 
 Additional graphs for other basis sets and within the frozen-core approximation can be found in the {\SI}.
 \label{fig:PES-N2-CO-BF}
 }
@@ -575,7 +576,7 @@ However, BSE@{\GOWO}@HF is the closest to the CC3 curve
 \begin{figure}
 	\includegraphics[width=\linewidth]{F2_GS_VTZ}
 \caption{
-Ground-state PES of \ce{F2} around its equilibrium geometry obtained at various levels of theory with the \titou{cc-pVTZ} basis set. 
+Ground-state PES of \ce{F2} around its equilibrium geometry obtained at various levels of theory with the \titou{cc-pVQZ} basis set. 
 Additional graphs for other basis sets and within the frozen-core approximation can be found in the {\SI}.
 \label{fig:PES-F2}
 }