abstract

Manuscript/srDFT_SC.tex

@@ -297,7 +297,7 @@
 \begin{abstract}
 We extend to strongly correlated systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner \textit{et al.}, \href{https://doi.org/10.1063/1.5052714}{J. Chem. Phys. \textbf{149}, 194301 (2018)}]. This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the electron-electron Coulomb interaction projected in the finite basis set. This allows one to use RSDFT-type complementary density functionals to recover the dominant part of the short-range correlation effects missing in this finite basis. To study both weak and strong correlation regimes we consider the potential energy curves of the \ce{H10}, \ce{N2}, \ce{O2}, and \ce{F2} molecules up to the dissociation limit, and we explore various approximations of complementary functionals fulfilling two key properties: spin-multiplet degeneracy (\ie, independence of the energy with respect to the spin projection $S_z$) and size consistency. Specifically, we systematically investigate the dependence of the functional on different types of on-top pair densities and spin polarizations. The key result of this study is that the explicit dependence on the on-top pair density allows one to completely remove the dependence on any form of spin polarization without any significant loss of accuracy. 
 %In the general context of multiconfigurational DFT, this finding shows that one can avoid the effective spin polarization whose mathematical definition is rather \textit{ad hoc} and which can become complex valued in certain cases. [JT: I don't like this sentence in the abstract in particular because it is not clear what the "effective" spin polarization is.]
-Quantitatively, we show that the basis-set correction reaches chemical accuracy on atomization energies with triple-$\zeta$ quality basis sets for most of the systems studied here. Also, the present basis-set incompleteness correction provides smooth potential energy curves along the whole distance range.
+Quantitatively, we show that the basis-set correction reaches chemical accuracy on atomization energies with triple-$\zeta$ quality basis sets for most of the systems studied here. Also, the present basis-set incompleteness correction provides smooth potential energy curves along the whole range of distances.
 \end{abstract}
 
 \maketitle