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Pierre-Francois Loos 2020-08-31 12:38:32 +02:00
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@ -233,7 +233,7 @@ The statistical error on $E_\text{(r)PT2}$, corresponding to one standard deviat
\mc{4}{l}{Best post-blind-test estimates} \\ \mc{4}{l}{Best post-blind-test estimates} \\
ASCI & $-772.4$ & $-835.2$ & $-861.3$ & $-26.1$ \\ ASCI & $-772.4$ & $-835.2$ & $-861.3$ & $-26.1$ \\
iCI & $-770.7$ & $-842.8$ & $-864.2$ & $-21.3$ \\ iCI & $-770.7$ & $-842.8$ & $-864.2$ & $-21.3$ \\
SHCI & $-835.2$ & $-854.9$ & $-863.3$ & $-8.4$ \\ SHCI & $-835.2$ & $-854.9$ & $-863.6$ & $-8.7$ \\
\hline \hline
CIPSI & $-814.8$ & $-850.2$ & $-863.4$ & $-13.2$ \\ CIPSI & $-814.8$ & $-850.2$ & $-863.4$ & $-13.2$ \\
\end{tabular} \end{tabular}
@ -248,11 +248,13 @@ The first step of the calculation, \ie, performing a CIPSI calculation up to $N_
A second 24-hour run on 10 distributed nodes was performed to push the selection to $8 \times 10^7$ determinants, and a third distributed run using 40 nodes was used to reach $16 \times 10^7$ determinants. A second 24-hour run on 10 distributed nodes was performed to push the selection to $8 \times 10^7$ determinants, and a third distributed run using 40 nodes was used to reach $16 \times 10^7$ determinants.
In total, the present calculation has required 150k core hours, most of it being spent in the last stage of the computation. In total, the present calculation has required 150k core hours, most of it being spent in the last stage of the computation.
% Acknowledgements % Acknowledgements
We thank Janus Eriksen and Cyrus Umrigar for useful comments. We thank Janus Eriksen and Cyrus Umrigar for useful comments.
This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005. This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005.
% Data availability statement
The data that supports the findings of this study are available within the article.
\bibliography{benzene} \bibliography{benzene}
\end{document} \end{document}