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Pierre-Francois Loos 2022-03-23 22:36:20 +01:00
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Manuscript/CASPT3.bib
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%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% https://bibdesk.sourceforge.io/ %% https://bibdesk.sourceforge.io/
%% Created for Pierre-Francois Loos at 2022-03-17 21:43:00 +0100 %% Created for Pierre-Francois Loos at 2022-03-23 22:35:50 +0100
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)

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Manuscript/CASPT3.tex
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%%% TABLE III %%% %%% TABLE III %%%
\begin{table} \begin{table}
\caption{Wall times (in seconds) for the computation of the (ground-state) second-order (PT2) and third-order (PT3) energies of benzene. \caption{Wall times (in seconds) for the computation of the (ground-state) second-order (PT2) and third-order (PT3) energies of benzene.
Calculations have been performed in the frozen-core approximation and with the aug-cc-pVTZ basis set on an AMD Zen3 node (see main text).} Calculations have been performed in the frozen-core approximation and with the aug-cc-pVTZ basis set on an Intel Xeon node (see main text).}
\label{tab:timings} \label{tab:timings}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{cccccc} \begin{tabular}{cccccc}
@ -612,13 +612,13 @@ These errors could be alleviated by using a RAS space.}
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{timings} \includegraphics[width=\linewidth]{timings}
\caption{Ratio $t_\text{PT3}/t_\text{PT2}$ of the wall times associated with the computation of the third- and second-order energies as a function of the total number of contracted and uncontracted external configurations for benzene (see Table \ref{tab:timings} for raw data). \caption{Ratio $t_\text{PT3}/t_\text{PT2}$ of the wall times associated with the computation of the third- and second-order energies as a function of the total number of contracted and uncontracted external configurations for benzene (see Table \ref{tab:timings} for raw data).
Calculations have been performed in the frozen-core approximation and with the aug-cc-pVTZ basis set on an AMD Zen3 node (see main text).} Calculations have been performed in the frozen-core approximation and with the aug-cc-pVTZ basis set on an Intel Xeon node node (see main text).}
\label{fig:timings} \label{fig:timings}
\end{figure} \end{figure}
%%% %%% %%% %%% %%% %%% %%% %%%
Table \ref{tab:timings} reports the evolution of the wall times associated with the computation of the second- and third-order energies in benzene with the aug-cc-pVTZ basis and within the frozen-core approximation (42 electrons and 414 basis functions) for increasingly large active spaces. Table \ref{tab:timings} reports the evolution of the wall times associated with the computation of the second- and third-order energies in benzene with the aug-cc-pVTZ basis and within the frozen-core approximation (42 electrons and 414 basis functions) for increasingly large active spaces.
All these calculations have been performed on an AMD Zen3 node \alert{with...} All these calculations have been performed on an Intel Xeon E5-2670 node with 8 physical cores at 2.6Ghz node and 64GB of memory.
It is particularly instructive to study the wall time ratio as the number of (contracted and uncontracted) external configuration grows (see also Fig.~\ref{fig:timings}). It is particularly instructive to study the wall time ratio as the number of (contracted and uncontracted) external configuration grows (see also Fig.~\ref{fig:timings}).
Overall, the PT3 step takes between 5 and 10 times longer than the PT2 step for the active spaces that we have considered here, which usually affordable for these kinds of calculations. Overall, the PT3 step takes between 5 and 10 times longer than the PT2 step for the active spaces that we have considered here, which usually affordable for these kinds of calculations.