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data availability statement

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Pierre-Francois Loos 2020-08-31 12:38:32 +02:00
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benzene.tex
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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} \\
ASCI & $-772.4$ & $-835.2$ & $-861.3$ & $-26.1$ \\
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
CIPSI & $-814.8$ & $-850.2$ & $-863.4$ & $-13.2$ \\
\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.
In total, the present calculation has required 150k core hours, most of it being spent in the last stage of the computation.
% Acknowledgements
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.
% Data availability statement
The data that supports the findings of this study are available within the article.
\bibliography{benzene}
\end{document}