graphs

BSE-PES.tex

@@ -430,18 +430,18 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
 	MP2				&	cc-pVDZ		&	1.426	&	3.041	&	3.010	&	2.133	&	2.166	&	2.431	&	2.681	&	2.426	\\
 					&	cc-pVTZ		&	1.393	&	3.004	&	2.968	&	2.095	&	2.144	&	2.383	&	2.636	&	2.405	\\
 					&	cc-pVQZ		&	1.391	&	3.008	&	2.970	&	2.091	&	2.137	&	2.382	&	2.634	&	2.395	\\
-	BSE@{\GOWO}@HF	&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&	3.042	&	2.999	&	2.107	&		&		&		&			\\
-					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVTZ		&	1.404	&	3.023	&		X	&		&		&		&		&			\\
-					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVQZ		&	1.399	&			&			&		&		&		&		&			\\
-	RPA@{\GOWO}@HF	&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019	&	2.994	&	2.083	&		&		&		&			\\
-					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVTZ		&	1.388	&	3.013	&		X	&		&		&		&		&			\\
-					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVQZ		&	1.382	&			&			&		&		&		&		&			\\
-	RPAx@HF			&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+	RPAx@HF			&	cc-pVDZ		&	1.428	&	3.040	&	2.998	&	2.077	&		&		&		&			\\
-					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVTZ		&	1.395	&	3.003	&	<2.990	&		&		&		&		&			\\
-					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVQZ		&	1.394	&			&			&		&		&		&		&			\\
-	RPA@HF			&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+	RPA@HF			&	cc-pVDZ		&	1.431	&	3.021	&	2.999	&	2.083	&		&		&		&			\\
-					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVTZ		&	1.388	&	2.978	&	<2.990	&		&		&		&		&			\\
-					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+					&	cc-pVQZ		&	1.386	&			&			&		&		&		&		&			\\
 % FROZEN CORE VERSION
 %	Method			&	Basis		&	\ce{H2}	&	\ce{LiH}&	\ce{LiF}&	\ce{N2}	&	\ce{CO}	&	\ce{BF}	&	\ce{F2}	&	\ce{HCl}\\
 %	\hline
@@ -451,29 +451,47 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
 %	CCSD			&	cc-pVDZ		&	1.438	&	3.044	&	3.006	&	2.101	&	2.149	&	2.435	&	2.695	&	2.433	\\
 %					&	cc-pVTZ		&	1.403	&	3.012	&	2.954	&	2.064	&	2.126	&	2.382	&	2.629	&	2.409	\\
 %					&	cc-pVQZ		&	1.402	&	3.020	&	2.953	&	2.059	&	2.118	&	2.380	&	2.621	&	2.398	\\
-%	CC2				&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+%	CC2				&	cc-pVDZ		&	1.426	&			&		&		&		&		&		&			\\
-%					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVTZ		&	1.393	&			&		&		&		&		&		&			\\
-%					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVQZ		&	1.391	&			&		&		&		&		&		&			\\
 %	MP2				&	cc-pVDZ		&	1.426	&	3.049	&	3.012	&	2.134	&	2.167	&	2.433	&	2.681	&	2.429		\\
 %					&	cc-pVTZ		&	1.393	&	3.026	&	2.990	&	2.104	&	2.151	&	2.395	&	2.640	&	2.407		\\
 %					&	cc-pVQZ		&	1.391	&	3.026	&	2.990	&	2.098	&	2.144	&	2.389	&	2.638	&	2.405		\\
-%	BSE@{\GOWO}@HF	&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+%	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&			&		&		&		&		&		&			\\
-%					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVTZ		&	1.404	&			&		&		&		&		&		&			\\
-%					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVQZ		&	1.399	&			&		&		&		&		&		&			\\
-%	RPA@{\GOWO}@HF	&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+%	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&			&		&		&		&		&		&			\\
-%					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVTZ		&	1.388	&			&		&		&		&		&		&			\\
-%					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVQZ		&	1.382	&			&		&		&		&		&		&			\\
-%	RPAx@HF			&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+%	RPAx@HF			&	cc-pVDZ		&	1.428	&			&		&		&		&		&		&			\\
-%					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVTZ		&	1.395	&			&		&		&		&		&		&			\\
-%					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVQZ		&	1.394	&			&		&		&		&		&		&			\\
-%	RPA@HF			&	cc-pVDZ		&			&			&		&		&		&		&		&			\\
+%	RPA@HF			&	cc-pVDZ		&	1.431	&			&		&		&		&		&		&			\\
-%					&	cc-pVTZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVTZ		&	1.388	&			&		&		&		&		&		&			\\
-%					&	cc-pVQZ		&			&			&		&		&		&		&		&			\\
+%					&	cc-pVQZ		&	1.386	&			&		&		&		&		&		&			\\
 
 	\end{tabular}
 	\end{ruledtabular}
 \end{table*}
 
+
+%%% FIG 1 %%%
+\begin{figure*}
+	\includegraphics[width=0.45\linewidth]{H2_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{LiH_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{LiF_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{N2_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{CO_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{BF_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{F2_GS_VTZ}
+	\includegraphics[width=0.45\linewidth]{HCl_GS_VTZ}
+\caption{
+PES of the ground state of diatomic molecules around their respective equilibrium geometry obtained at various levels of theory with the cc-pVTZ basis set. 
+Graphs for other basis sets and within the frozen-core approximation can be found in the {\SI}.
+\label{fig:PES}
+}
+\end{figure*}
+%%% %%% %%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \subsection{Hydrogen molecule}
 \label{sec:H2}