OK for Toto

benzene.tex

@@ -43,7 +43,7 @@
 
 % Abstract
 \begin{abstract}
-Following the recent work of Eriksen \textit{et al.} [\href{https://arxiv.org/abs/2008.02678}{arXiv:2008.02678 [physics.chem-ph]}], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the ground state of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of $-8xx.xx$ m$E_h$ which agrees with the best theoretical estimate of $-863$ m$E_h$ proposed by Eriksen \textit{et al.} using an extensive array of highly-accurate new electronic structure methods.
+Following the recent work of Eriksen \textit{et al.} [\href{https://arxiv.org/abs/2008.02678}{arXiv:2008.02678 [physics.chem-ph]}], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the ground state of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of \titou{$-8xx.xx$} m$E_h$ which agrees with the best theoretical estimate of $-863$ m$E_h$ proposed by Eriksen \textit{et al.} using an extensive array of highly-accurate new electronic structure methods.
 \end{abstract}
 
 % Title
@@ -128,11 +128,11 @@ As mentioned above, SCI+PT2 methods rely heavily on extrapolation, especially wh
 We then linearly extrapolate the total SCI energy to $E_\text{PT2} = 0$ (which effectively corresponds to the FCI limit) using the two largest SCI wave functions. 
 Although it is not possible to provide a theoretically sound error bar, we estimate the extrapolation error by \titou{the difference in excitation energy between the largest SCI wave function and its corresponding extrapolated value.}
 We believe that it provides a very safe estimate of the extrapolation error. 
-Note that, unlike excited-state calculations where it is important to enforce that the wave functions are `eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Applencourt_2018} the present wave functions do not fulfil this property as we aim for the lowest energy of a single state. We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero \toto{($\sim 5 \times 10^{-3}$ a.u.)}.
+Note that, unlike excited-state calculations where it is important to enforce that the wave functions are `eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Applencourt_2018} the present wave functions do not fulfil this property as we aim for the lowest energy of a single state. We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero ($\sim 5 \times 10^{-3}$ a.u.).
 The corresponding energies are reported in Table \ref{tab:NOvsLO} as functions of the number of determinants in the variational space $N_\text{det}$.
 
 A second run has been performed with localized orbitals. 
-Starting from the same natural orbitals, a Boys-Foster localization procedure \cite{Boys_1960} was performed in several orbital windows: i) core, ii) valence $\sigma$, iii) valence $\pi$, iv) valence $\pi^*$, v) valence $\sigma^*$, vi) the higher-lying $\sigma$ orbitals, and vii) the higher-lying $\pi$ orbitals. Like Pipek-Mezey, \cite{Pipek_1989} this choice of orbital windows allows to preserve a strict $\sigma$-$\pi$ separation in planar systems like benzene. \toto{T2: add MO indices (see comments in tex file).}
+Starting from the same natural orbitals, a Boys-Foster localization procedure \cite{Boys_1960} was performed in several orbital windows: i) core, ii) valence $\sigma$, iii) valence $\pi$, iv) valence $\pi^*$, v) valence $\sigma^*$, vi) the higher-lying $\sigma$ orbitals, and vii) the higher-lying $\pi$ orbitals. Like Pipek-Mezey, \cite{Pipek_1989} this choice of orbital windows allows to preserve a strict $\sigma$-$\pi$ separation in planar systems like benzene.
 % MO Indices:
 %[1-6]  # Core
 %[7,8,9,10,11,12,13,14,15,16,17,18] # Sigma occ
@@ -154,7 +154,7 @@ 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 per socket.
 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 natural orbitals, takes roughly 24 hours \toto{on a single node}, and reaching the same number of determinants with natural orbitals or localized orbitals takes roughly the same amount of time. \toto{A second 24-hour run on 10 distributed nodes was performed to push the selection to 80M determinants, and a third distributed run using 40 nodes was used to reach 160M determinants.}
+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 natural orbitals, takes roughly 24 hours on a single node, and reaching the same number of determinants with natural orbitals or localized orbitals takes roughly the same amount of time. 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 160M determinants.
 
 %%$ FIG. 1 %%%
 \begin{figure*}
@@ -209,6 +209,7 @@ The statistical error on $E_\text{PT2}$, corresponding to one standard deviation
     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 & $-231.487\,978$  & $-231.564\,529(382)$  & $-231.563\,593(377)$    &   $-231.519\,122$  & $-231.567\,419(240)$   & $-231.567\,069(238)$  \\
     83\,886\,080 & $-231.501\,334$  & $-231.566\,994(317)$  & $-231.566\,325(314)$    &   $-231.528\,568$  & $-231.570\,084(199)$   & $-231.569\,832(198)$  \\
+   167\,772\,160 & \\
   \end{tabular}  
 \end{ruledtabular}  
 \end{table*}  
@@ -239,7 +240,7 @@ The statistical error on $E_\text{PT2}$, corresponding to one standard deviation
 
 
 % Acknowledgements
-This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005.\toto{L'allocation Grand-Challenge est finie!}
+This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005.
 
 \bibliography{benzene}