loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

correction Mika

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-07-30 11:36:20 +02:00
parent 9071a249fe
commit 58e1f8c8dc
1 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
Manuscript/Ec.tex
View File

@ -359,7 +359,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
%%% TABLE I %%%
\begin{squeezetable}
\begin{table*}
\caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
\caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.
\label{tab:Tab5-VDZ}}
\begin{ruledtabular}
@ -398,7 +398,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
%%% TABLE II %%%
\begin{squeezetable}
\begin{table*}
\caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
\caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.
\label{tab:Tab6-VDZ}}
\begin{ruledtabular}
@ -437,7 +437,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\begin{squeezetable}
\begin{table}
\caption{
Extrapolated correlation energies $\Delta \Eextrap$ (in \SI{}{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \SI{}{\milli\hartree}) obtained via weighted linear fits with a varying number of points.
Extrapolated correlation energies $\Delta \Eextrap$ (in \si{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \si{\milli\hartree}) obtained via weighted linear fits with a varying number of points.
Two sets of orbitals are considered: natural orbitals and optimized orbitals.
The weights are taken as the inverse square of the perturbative corrections.
For a $m$-point fit, the $m$ largest variational wave functions are used.
@ -552,7 +552,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\includegraphics[width=0.32\textwidth]{Pyrimidine_MPCC}
\includegraphics[width=0.32\textwidth]{Tetrazine_MPCC}
\includegraphics[width=0.32\textwidth]{Triazine_MPCC}
\caption{Convergence of the correlation energy (in \SI{}{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
\caption{Convergence of the correlation energy (in \si{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
Three series of methods are considered: i) MP2, MP3, MP4, and MP5 (blue), ii) CC2, CC3, and CC4 (green), and iii) CCSD, CCSDT, CCSDTQ (red).
The FCI estimate of the correlation energy is represented as a black line.
\label{fig:MPCC}}
@ -563,7 +563,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\begin{squeezetable}
\begin{table}
\caption{
Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \SI{}{\milli\hartree}) with respect to the FCI correlation energy for various methods.
Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \si{\milli\hartree}) with respect to the FCI correlation energy for various methods.
The formal computational scaling of each method is also reported.
\label{tab:stats}}
\begin{ruledtabular}
@ -623,7 +623,7 @@ Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256G
These nodes are connected via Infiniband HDR100.
In total, the present calculations have required around 3~million core hours.
All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Results and discussion}
@ -723,7 +723,7 @@ This project has received funding from the European Research Council (ERC) under
%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Data availability statement}
%%%%%%%%%%%%%%%%%%%%%%%%%
The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
The data that support the findings of this study are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
%%%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{Ec}