graphs
This commit is contained in:
parent
fdfce1cd4f
commit
bcfedecfa4
BIN
BF_GS_VTZ.pdf
Normal file
BIN
BF_GS_VTZ.pdf
Normal file
Binary file not shown.
86
BSE-PES.tex
86
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 & & & & & & & & \\
|
||||
& cc-pVTZ & & & & & & & & \\
|
||||
& cc-pVQZ & & & & & & & & \\
|
||||
RPA@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\
|
||||
& cc-pVTZ & & & & & & & & \\
|
||||
& cc-pVQZ & & & & & & & & \\
|
||||
RPAx@HF & cc-pVDZ & & & & & & & & \\
|
||||
& cc-pVTZ & & & & & & & & \\
|
||||
& cc-pVQZ & & & & & & & & \\
|
||||
RPA@HF & cc-pVDZ & & & & & & & & \\
|
||||
& cc-pVTZ & & & & & & & & \\
|
||||
& cc-pVQZ & & & & & & & & \\
|
||||
BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 2.999 & 2.107 & & & & \\
|
||||
& cc-pVTZ & 1.404 & 3.023 & X & & & & & \\
|
||||
& cc-pVQZ & 1.399 & & & & & & & \\
|
||||
RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.083 & & & & \\
|
||||
& cc-pVTZ & 1.388 & 3.013 & X & & & & & \\
|
||||
& cc-pVQZ & 1.382 & & & & & & & \\
|
||||
RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.077 & & & & \\
|
||||
& cc-pVTZ & 1.395 & 3.003 & <2.990 & & & & & \\
|
||||
& cc-pVQZ & 1.394 & & & & & & & \\
|
||||
RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.083 & & & & \\
|
||||
& cc-pVTZ & 1.388 & 2.978 & <2.990 & & & & & \\
|
||||
& 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 & & & & & & & & \\
|
||||
% & cc-pVTZ & & & & & & & & \\
|
||||
% & cc-pVQZ & & & & & & & & \\
|
||||
% CC2 & cc-pVDZ & 1.426 & & & & & & & \\
|
||||
% & cc-pVTZ & 1.393 & & & & & & & \\
|
||||
% & 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 & & & & & & & & \\
|
||||
% & cc-pVTZ & & & & & & & & \\
|
||||
% & cc-pVQZ & & & & & & & & \\
|
||||
% RPA@{\GOWO}@HF & cc-pVDZ & & & & & & & & \\
|
||||
% & cc-pVTZ & & & & & & & & \\
|
||||
% & cc-pVQZ & & & & & & & & \\
|
||||
% RPAx@HF & cc-pVDZ & & & & & & & & \\
|
||||
% & cc-pVTZ & & & & & & & & \\
|
||||
% & cc-pVQZ & & & & & & & & \\
|
||||
% RPA@HF & cc-pVDZ & & & & & & & & \\
|
||||
% & cc-pVTZ & & & & & & & & \\
|
||||
% & cc-pVQZ & & & & & & & & \\
|
||||
% BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & & & & & & & \\
|
||||
% & cc-pVTZ & 1.404 & & & & & & & \\
|
||||
% & cc-pVQZ & 1.399 & & & & & & & \\
|
||||
% RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & & & & & & & \\
|
||||
% & cc-pVTZ & 1.388 & & & & & & & \\
|
||||
% & cc-pVQZ & 1.382 & & & & & & & \\
|
||||
% RPAx@HF & cc-pVDZ & 1.428 & & & & & & & \\
|
||||
% & cc-pVTZ & 1.395 & & & & & & & \\
|
||||
% & cc-pVQZ & 1.394 & & & & & & & \\
|
||||
% RPA@HF & cc-pVDZ & 1.431 & & & & & & & \\
|
||||
% & cc-pVTZ & 1.388 & & & & & & & \\
|
||||
% & 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}
|
||||
@ -496,16 +514,16 @@ Equilibrium distances (in bohr) of the ground state of diatomic molecules obtain
|
||||
\titou{A nice conclusion here saying that what we have done is pretty awesome.}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section*{Supporting Information}
|
||||
\section*{Supporting Information}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
See {\SI} for \titou{bla bla bla.}
|
||||
See {\SI} for \titou{bla bla bla.}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\begin{acknowledgements}
|
||||
This work was performed using HPC resources from GENCI-TGCC (Grant No.~2018-A0040801738) and CALMIP (Toulouse) under allocation 2019-18005.
|
||||
Funding from the \textit{``Centre National de la Recherche Scientifique''} is acknowledged.
|
||||
This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''}.
|
||||
\end{acknowledgements}
|
||||
\begin{acknowledgements}
|
||||
This work was performed using HPC resources from GENCI-TGCC (Grant No.~2018-A0040801738) and CALMIP (Toulouse) under allocation 2019-18005.
|
||||
Funding from the \textit{``Centre National de la Recherche Scientifique''} is acknowledged.
|
||||
This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''}.
|
||||
\end{acknowledgements}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
\bibliography{BSE-PES,BSE-PES-control}
|
||||
|
BIN
CO_GS_VTZ.pdf
Normal file
BIN
CO_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
F2_GS_VTZ.pdf
Normal file
BIN
F2_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
H2_GS_VTZ.pdf
Normal file
BIN
H2_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
HCl_GS_VTZ.pdf
Normal file
BIN
HCl_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
LiF_GS_VTZ.pdf
Normal file
BIN
LiF_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
LiH_GS_VTZ.pdf
Normal file
BIN
LiH_GS_VTZ.pdf
Normal file
Binary file not shown.
BIN
N2_GS_VTZ.pdf
Normal file
BIN
N2_GS_VTZ.pdf
Normal file
Binary file not shown.
Loading…
Reference in New Issue
Block a user