diff --git a/BSE-PES.tex b/BSE-PES.tex index e9d3dd4..fa04162 100644 --- a/BSE-PES.tex +++ b/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]{CO_GS_VTZ} + \includegraphics[height=0.26\linewidth]{N2_GS_VQZ} + \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} } diff --git a/CO_GS_VQZ.pdf b/CO_GS_VQZ.pdf new file mode 100644 index 0000000..cecba64 Binary files /dev/null and b/CO_GS_VQZ.pdf differ diff --git a/CO_GS_VTZ.pdf b/CO_GS_VTZ.pdf deleted file mode 100644 index 1cd9152..0000000 Binary files a/CO_GS_VTZ.pdf and /dev/null differ diff --git a/LiF_GS_VQZ.pdf b/LiF_GS_VQZ.pdf new file mode 100644 index 0000000..18695a2 Binary files /dev/null and b/LiF_GS_VQZ.pdf differ diff --git a/LiF_GS_VTZ.pdf b/LiF_GS_VTZ.pdf deleted file mode 100644 index 1f519cb..0000000 Binary files a/LiF_GS_VTZ.pdf and /dev/null differ diff --git a/N2_GS_VQZ.pdf b/N2_GS_VQZ.pdf new file mode 100644 index 0000000..f19efcc Binary files /dev/null and b/N2_GS_VQZ.pdf differ diff --git a/N2_GS_VTZ.pdf b/N2_GS_VTZ.pdf deleted file mode 100644 index b1b8260..0000000 Binary files a/N2_GS_VTZ.pdf and /dev/null differ