typo mimi
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@ -116,7 +116,7 @@ to a loss of size consistency. \cite{Evangelisti_1983,Cleland_2010,Tenno_2017,Gh
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Another route to solve the Schr\"odinger equation is density-functional theory (DFT). \cite{Hohenberg_1964,Kohn_1999}
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Present-day DFT calculations are almost exclusively done within the so-called Kohn-Sham (KS) formalism, \cite{Kohn_1965} which
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transfers the complexity of the many-body problem to the universal and yet unknown exchange-correlation (xc) functional thanks to a judicious mapping between a non-interacting reference system and its interacting analog which both have exactly the same one-electron density.
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transfers the complexity of the many-body problem to the universal and yet unknown exchange-correlation (xc) functional thanks to a judicious mapping between a non-interacting reference system and its interacting analog which both have the same one-electron density.
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KS-DFT \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}
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As compared to WFT, DFT has the indisputable advantage of converging much faster with respect to the size of the basis set. \cite{FraMusLupTou-JCP-15,Giner_2018,Loos_2019d,Giner_2020}
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However, unlike WFT where, for example, many-body 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.
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@ -270,7 +270,7 @@ Unless otherwise stated, atomic units are used.
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%====================
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Beyond the single-determinant representation, the best
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multi-determinant wave function one can wish for --- in a given basis set --- is the FCI wave function.
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FCI is the ultimate goal of post-HF methods, and there exists several systematic
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FCI is the ultimate goal of post-HF methods, and there exist several systematic
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improvements on the path from HF to FCI:
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i) increasing the maximum degree of excitation of CI methods (CISD, CISDT,
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CISDTQ,~\ldots), or ii) expanding the size of a complete active space
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@ -845,7 +845,7 @@ In this benchmark, the great majority of the systems are weakly correlated and a
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described by a single determinant. Therefore, the atomization energies
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calculated at the KS-DFT level are relatively accurate, even when
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the basis set is small. The introduction of exact exchange (B3LYP and
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PBE) make the results more sensitive to the basis set, and reduce the
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PBE) makes the results more sensitive to the basis set, and reduce the
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accuracy. Note that, due to the approximate nature of the xc functionals,
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the statistical quantities associated with KS-DFT atomization energies do not converge towards zero and remain altered even in the CBS limit.
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Thanks to the single-reference character of these systems,
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