diff --git a/BSE-PES.tex b/BSE-PES.tex index 4e9932d..abcdf03 100644 --- a/BSE-PES.tex +++ b/BSE-PES.tex @@ -433,15 +433,14 @@ However, we are currently pursuing different avenues to lower this cost by compu %\label{sec:PES} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% In order to illustrate the performance of the BSE-based adiabatic connection formulation, we have computed the ground-state PES of several closed-shell diatomic molecules around their equilibrium geometry: \ce{H2}, \ce{LiH}, \ce{LiF}, \ce{HCl}, \ce{N2}, \ce{CO}, \ce{BF}, and , \ce{F2}. -The PES of these molecules for various methods and Dunning's triple-$\zeta$ basis cc-pVTZ are represented in Figs.~\ref{fig:PES-H2-LiH}, \ref{fig:PES-LiF-HCl}, \ref{fig:PES-N2-CO-BF}, and \ref{fig:PES-F2}, while the computed equilibrium distances for various basis sets are gathered in Table \ref{tab:Req}. +The PES of these molecules for various methods are represented in Figs.~\ref{fig:PES-H2-LiH}, \ref{fig:PES-LiF-HCl}, \ref{fig:PES-N2-CO-BF}, and \ref{fig:PES-F2}, while the computed equilibrium distances for various basis sets are gathered in Table \ref{tab:Req}. Additional graphs for other basis sets can be found in the {\SI}. %%% TABLE I %%% \begin{table*} \caption{ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtained at various levels of theory and basis sets. -The reference CC3 and corresponding BSE@$G_0W_0$@HF data are highlighted in black and red bold for visual convenience, respectively. -SI stands for singlet instability. +The reference CC3 and corresponding BSE@{\GOWO}@HF data are highlighted in black and red bold for visual convenience, respectively. } \label{tab:Req} @@ -507,7 +506,8 @@ SI stands for singlet instability. \end{ruledtabular} \end{table*} -Let us start with the two smallest molecules, \ce{H2} and \ce{LiH}, which are both held by covalent bonds (see Fig.~\ref{fig:PES-H2-LiH}). +Let us start with the two smallest molecules, \ce{H2} and \ce{LiH}, which are both held by covalent bonds. +Their corresponding PES computed with the cc-pVQZ basis are reported in Fig.~\ref{fig:PES-H2-LiH}. For \ce{H2}, we take as reference the full configuration interaction (FCI) energies \cite{QP2} and we also report the MP2 curve and its third-order variant (MP3), which improves upon MP2 towards FCI. RPA@HF and RPA@{\GOWO}@HF yield almost identical results, and significantly underestimate the FCI energy, while RPAx@HF and BSE@{\GOWO}@HF slightly over and undershoot the FCI energy, respectively, RPAx@HF being the best match in the case of \ce{H2}. Interestingly though, the BSE@{\GOWO}@HF scheme yields a more accurate equilibrium bond length than any other method irrespectively of the basis set. @@ -520,10 +520,10 @@ Here again, the BSE@{\GOWO}@HF equilibrium bond length is extremely accurate ($3 %%% FIG 1 %%% \begin{figure*} - \includegraphics[width=0.49\linewidth]{H2_GS_VTZ} - \includegraphics[width=0.49\linewidth]{LiH_GS_VTZ} + \includegraphics[width=0.49\linewidth]{H2_GS_VQZ} + \includegraphics[width=0.49\linewidth]{LiH_GS_VQZ} \caption{ -Ground-state PES of \ce{H2} (left) and \ce{LiH} (right) around their respective equilibrium geometry obtained at various levels of theory with the cc-pVTZ basis set. +Ground-state PES of \ce{H2} (left) and \ce{LiH} (right) around their respective equilibrium geometry obtained at various levels of theory with the 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-H2-LiH} } diff --git a/H2_GS_VQZ.pdf b/H2_GS_VQZ.pdf new file mode 100644 index 0000000..78c23de Binary files /dev/null and b/H2_GS_VQZ.pdf differ diff --git a/H2_GS_VTZ.pdf b/H2_GS_VTZ.pdf deleted file mode 100644 index abefab3..0000000 Binary files a/H2_GS_VTZ.pdf and /dev/null differ diff --git a/LiH_GS_VQZ.pdf b/LiH_GS_VQZ.pdf new file mode 100644 index 0000000..a9fa95c Binary files /dev/null and b/LiH_GS_VQZ.pdf differ diff --git a/LiH_GS_VTZ.pdf b/LiH_GS_VTZ.pdf deleted file mode 100644 index 73966ba..0000000 Binary files a/LiH_GS_VTZ.pdf and /dev/null differ