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@ 116,7 +116,7 @@ to a loss of size consistency. \cite{Evangelisti_1983,Cleland_2010,Tenno_2017,Gh




Another route to solve the Schr\"odinger equation is densityfunctional theory (DFT). \cite{Hohenberg_1964,Kohn_1999}


Presentday DFT calculations are almost exclusively done within the socalled KohnSham (KS) formalism, \cite{Kohn_1965} which


transfers the complexity of the manybody problem to the universal and yet unknown exchangecorrelation (xc) functional thanks to a judicious mapping between a noninteracting reference system and its interacting analog which both have exactly the same oneelectron density.


transfers the complexity of the manybody problem to the universal and yet unknown exchangecorrelation (xc) functional thanks to a judicious mapping between a noninteracting reference system and its interacting analog which both have the same oneelectron density.


KSDFT \cite{Hohenberg_1964,Kohn_1965} is now the workhorse of electronic structure calculations for atoms, molecules and solids thanks to its very favorable accuracy/cost ratio. \cite{ParrBook}


As compared to WFT, DFT has the indisputable advantage of converging much faster with respect to the size of the basis set. \cite{FraMusLupTouJCP15,Giner_2018,Loos_2019d,Giner_2020}


However, unlike WFT where, for example, manybody perturbation theory provides a precious tool to go toward the exact wave function, there is no systematic way to improve approximate xc functionals toward the exact functional.


@ 270,7 +270,7 @@ Unless otherwise stated, atomic units are used.


%====================


Beyond the singledeterminant representation, the best


multideterminant wave function one can wish for  in a given basis set  is the FCI wave function.


FCI is the ultimate goal of postHF methods, and there exists several systematic


FCI is the ultimate goal of postHF methods, and there exist several systematic


improvements on the path from HF to FCI:


i) increasing the maximum degree of excitation of CI methods (CISD, CISDT,


CISDTQ,~\ldots), or ii) expanding the size of a complete active space


@ 845,7 +845,7 @@ In this benchmark, the great majority of the systems are weakly correlated and a


described by a single determinant. Therefore, the atomization energies


calculated at the KSDFT level are relatively accurate, even when


the basis set is small. The introduction of exact exchange (B3LYP and


PBE) make the results more sensitive to the basis set, and reduce the


PBE) makes the results more sensitive to the basis set, and reduce the


accuracy. Note that, due to the approximate nature of the xc functionals,


the statistical quantities associated with KSDFT atomization energies do not converge towards zero and remain altered even in the CBS limit.


Thanks to the singlereference character of these systems,



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