saving work

HF_cc-pvqz/pes_CIo3.dat

@@ -13,10 +13,10 @@
 1.1         -100.34082054
 1.2         -100.31681221
 1.3         -100.29161378
-1.4         -100.26726006
+1.4         -100.26725190
 1.5         -100.24478990
 1.6         -100.22471020
-1.7         -100.20686180
+1.7         -100.20726028
 1.8         -100.19248605
 1.9         -100.18030559
 2.0         -100.17053512
@@ -24,7 +24,7 @@
 2.2         -100.15710956
 2.3         -100.15279779
 2.4         -100.14965242
-2.5         -100.14738942
+2.5         -100.14739270
 3.0         -100.14295682
 3.5         -100.14220595
 4.0         -100.14209414

Manuscript/seniority.tex

@@ -55,7 +55,7 @@
 
 \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
 
-\title{Configuration interaction with seniority number and excitation degree}
+\title{Configuration Interaction with Seniority Number and Excitation Degree}
 
 \author{F\'abris Kossoski}
 \email{fkossoski@irsamc.ups-tlse.fr}
@@ -69,20 +69,20 @@
 % Abstract
 \begin{abstract}
 %aimed at recovering both static and dynamic correlation,
-Here we propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), 
+We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), 
 where the degree of excitation (with respect to a given reference) and the seniority number (number of unpaired electrons) are combined in a single hierarchy parameter.
-The key appealing feature of hCI is that it includes all classes of determinants that share the same scaling with the number of electrons and basis functions.
-In this way, it accounts for low-seniority high-excitation determinants lacking in excitation-based CI, while keeping the same computational scaling with system size.
-By surveying the dissociation of multiple molecular systems, we examined how fast hCI and their excitation-based and seniority-based parents converge as
-we step up towards the exact full CI limit.
-We found that the overall performance of hCI usually exceeds or at least parallels that of excitation-based CI.
-For small systems and basis sets, doubly-occupied CI (the first level of seniority-based CI) often remains the best option.
-However, for larger systems or basis sets, and for higher accuracy, seniority-based CI becomes impractical.
-However, some of its interesting features, particularly the small non-parallelity errors, are partially recovered with hCI, at only a polynomical cost.
-We have futher explored the role of optimizing the orbitals at several levels of CI.
+The key appealing feature of hCI is that each level of the hierarchy accounts for all classes of determinants that share the same scaling with the system size.
+%number of electrons and basis functions.
+%In this way, it accounts for low-seniority high-excitation determinants lacking in excitation-based CI, while keeping the same computational scaling with system size.
+By surveying the dissociation of multiple molecular systems, we found that the overall performance of hCI usually exceeds or at least parallels that of excitation-based CI.
+%By surveying the dissociation of multiple molecular systems, we examined how fast hCI and their excitation-based and seniority-based parents converge as we step up towards the exact full CI limit.
+%The overall performance of hCI usually exceeds or at least parallels that of excitation-based CI.
+%For small systems and basis sets, doubly-occupied CI (the first level of seniority-based CI) often remains the best option, but becomes impractical for larger systems or basis sets, and for higher accuracy.
+%However, for larger systems or basis sets, and for higher accuracy, seniority-based CI becomes impractical.
+%However, some of its interesting features, particularly the small non-parallelity errors, are partially recovered with hCI, at only a polynomial cost.
+%We have further explored the role of optimizing the orbitals at several levels of CI.
 For higher orders of hCI and excitation-based CI, 
-the additional computational burden and other known issues related to orbital optimization usually do not compensate the marginal improvements often observed,
-when compared with results obtained with canonical Hartree-Fock orbitals.
+the additional computational burden related to orbital optimization usually do not compensate the marginal improvements compared with results obtained with Hartree-Fock orbitals.
 The exception is orbital-optimized CI with single excitations, a minimally correlated model displaying the qualitatively correct description of single bond breaking,
 at a very modest computational cost.
 %\bigskip
@@ -191,7 +191,7 @@ at the same time as static correlation, by moving down (increasing the seniority
 
 The second justification is computational.
 %Fig.~\ref{fig:scaling} also illustrates how the number of determinants within each block scales with the number of occupied orbitals $O$ and the number of virtual orbitals $V$.
-In the hCI class of methods, each next level of theory accomodates additional determinants from different excitation-seniority sectors (each block of Fig.~\ref{fig:allCI}).
+In the hCI class of methods, each level of theory accomodates additional determinants from different excitation-seniority sectors (each block of Fig.~\ref{fig:allCI}).
 The key realization behind hCI is that the number of additional determinants presents the same scaling with respect to $N$, for all excitation-seniority sectors entering at a given hierarchy $h$.
 %to $O$ and $V$, for all excitation-seniority sectors of a given hierarchy $h$.
 %This computational realization represents the second justification for the introduction of the hCI method.