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@ -141,6 +141,7 @@ The three flavours of SCI fall into an interval ranging from $-860.0$ m$E_h$ (AS
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The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
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Each Irene's AMD node is a dual-socket AMD Rome (Epyc) CPU@2.60 GHz with 256GiB of RAM, with a total of 64 physical CPU cores.
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These nodes are connected via Infiniband HDR100.
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The first step of the calculation, \ie, performing a CIPSI calculation up to $N_\text{det} \sim 10^7$ with Hartree-Fock orbitals in order to produce NOs, takes roughly 24 hours.
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%%$ FIG. 1 %%%
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\begin{figure*}
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@ -193,6 +194,8 @@ The statistical error on $E_\text{PT2}$, corresponding to one standard deviation
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5\,242\,880 & $-231.450\,156$ & $-231.557\,541(534)$ & $-231.555\,558(524)$ & $-231.485\,829$ & $-231.558\,303(362)$ & $-231.557\,451(358)$ \\
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10\,485\,760 & $-231.461\,927$ & $-231.559\,390(481)$ & $-231.557\,796(474)$ & $-231.497\,515$ & $-231.562\,568(322)$ & $-231.561\,901(319)$ \\
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20\,971\,520 & $-231.474\,019$ & $-231.561\,315(430)$ & $-231.560\,063(424)$ & $-231.508\,714$ & $-231.564\,707(275)$ & $-231.564\,223(273)$ \\
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41\,943\,040 & & & & $-231.519\,122$ & $-231.567\,419(240)$ & $-231.567\,069(238)$ \\
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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@ -21,3 +21,4 @@
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5242880 -231.48582938 -231.55830266 0.00036203 -231.55745147 0.00035778
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10485760 -231.49751473 -231.56256801 0.00032228 -231.56190078 0.00031897
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20971520 -231.50871375 -231.56470650 0.00027492 -231.56422301 0.00027255
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41943040 -231.51912209 -231.56741913 0.00023958 -231.56706916 0.00023784
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