From e03094dc0d0eb694ac92afcb2dcb4a315fb89e83 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 22 Aug 2020 14:35:39 +0200 Subject: [PATCH] update --- benzene.tex | 3 +++ benzene_noS2_local.dat | 1 + fig1a.pdf | Bin 42613 -> 42726 bytes fig1b.pdf | Bin 33099 -> 32326 bytes 4 files changed, 4 insertions(+) diff --git a/benzene.tex b/benzene.tex index 7dcade6..f05f55c 100644 --- a/benzene.tex +++ b/benzene.tex @@ -141,6 +141,7 @@ The three flavours of SCI fall into an interval ranging from $-860.0$ m$E_h$ (AS The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer. 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. These nodes are connected via Infiniband HDR100. +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. %%$ FIG. 1 %%% \begin{figure*} @@ -193,6 +194,8 @@ The statistical error on $E_\text{PT2}$, corresponding to one standard deviation 5\,242\,880 & $-231.450\,156$ & $-231.557\,541(534)$ & $-231.555\,558(524)$ & $-231.485\,829$ & $-231.558\,303(362)$ & $-231.557\,451(358)$ \\ 10\,485\,760 & $-231.461\,927$ & $-231.559\,390(481)$ & $-231.557\,796(474)$ & $-231.497\,515$ & $-231.562\,568(322)$ & $-231.561\,901(319)$ \\ 20\,971\,520 & $-231.474\,019$ & $-231.561\,315(430)$ & $-231.560\,063(424)$ & $-231.508\,714$ & $-231.564\,707(275)$ & $-231.564\,223(273)$ \\ + 41\,943\,040 & & & & $-231.519\,122$ & $-231.567\,419(240)$ & $-231.567\,069(238)$ \\ + \end{tabular} \end{ruledtabular} \end{table*} diff --git a/benzene_noS2_local.dat b/benzene_noS2_local.dat index d9c523c..4a704ab 100644 --- a/benzene_noS2_local.dat +++ b/benzene_noS2_local.dat @@ -21,3 +21,4 @@ 5242880 -231.48582938 -231.55830266 0.00036203 -231.55745147 0.00035778 10485760 -231.49751473 -231.56256801 0.00032228 -231.56190078 0.00031897 20971520 -231.50871375 -231.56470650 0.00027492 -231.56422301 0.00027255 + 41943040 -231.51912209 -231.56741913 0.00023958 -231.56706916 0.00023784 diff --git a/fig1a.pdf b/fig1a.pdf index 051c12f2299cac1791f68316cb2bd6bdd2206f49..f3fe5913b763b3fe6ca269f5baeade1036b14843 100644 GIT binary patch delta 22632 zcmY&;Q+Ou97VX4NCg#L;GO?|h*tTuwk8RtS*tY%0wr%_7oOAEPed$%zz4zLy_Saw6 zuIhT206m-pt;qucyzgWhs_8n)uBqx?z2uyICdD+Lu};cbGIn?0-*C-lQZ88nt$o;v z-qWw%igKz;4I30ot6eP^?($YZutHce_%F{=0TWVF4=n1|9m!7Jg)eHq{`v5kqF%i+ zznwg!Uu9%!=}xJWPkna6btRpBXk5BXWxH&hf0nG?NxbDmrUDOR%RdQ>sr!+FDcZtMUaaFjO(e_jl+H z`MTX~Wv+(8H_Y?&ZER1TE_y4kY)@?5u4ijJgc((xws-%|XBL{>@72F*AFR{9bj+{T z92Qr|oUhgZ%*JB7E$&;%POEyJTgmFRXKhVgbdIqan%Zv;6Vx5iUbfnrvsT;6O;vP` z(eo>1r`)AeD3Nhb4f7m03j$W2m#k6sD 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