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Manuscript/G2-srDFT.bib
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@ -4417,13 +4417,6 @@
Volume = {71}, Volume = {71},
Year = {2005}} Year = {2005}}
@article{GorSav-PRA-06,
Author = {P. Gori-Giorgi and A. Savin},
Journal = {Phys. Rev. A},
Pages = {032506},
Volume = {73},
Year = {2006}}
@article{GorSeiSav-PCCP-08, @article{GorSeiSav-PCCP-08,
Author = {P. Gori-Giorgi and M. Seidl and A. Savin}, Author = {P. Gori-Giorgi and M. Seidl and A. Savin},
Journal = {Phys. Chem. Chem. Phys.}, Journal = {Phys. Chem. Chem. Phys.},

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Manuscript/G2-srDFT.tex
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@ -645,9 +645,9 @@ Therefore, we propose the following valence-only approximations for the compleme
\subsection{Comparison between the CIPSI and CCSD(T) models in the case of C$_2$, N$_2$, O$_2$, F$_2$} \subsection{Comparison between the CIPSI and CCSD(T) models in the case of C$_2$, N$_2$, O$_2$, F$_2$}
We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T). All through this work, we follow the frozen core (FC) convention of Klopper \textit{et. al}\cite{HauKlo-JCP-12} which consists in all-electron calculations for Li-Be, a He core for B-Na atoms and a Ne core for the Al-Cl series. In the context of the DFT correction for the basis-set, this implies that, for a given system in a given basis set $\basis$, the set of valence orbitals $\basisval$ involved in the definition of the valence interaction $\wbasisval$ and density $\onedmval$ refers to all MOs except the core. We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T). All through this work, we follow the frozen core (FC) convention of Klopper \textit{et. al}\cite{HauKlo-JCP-12} which consists in all-electron calculations for Li-Be, a He core for B-Na atoms and a Ne core for the Al-Cl series. In the context of the DFT correction for the basis-set, this implies that, for a given system in a given basis set $\basis$, the set of valence orbitals $\basisval$ involved in the definition of the valence interaction $\wbasisval$ and density $\onedmval$ refers to all MOs except the core.
\subsubsection{CIPSI calculations and the basis-set correction} %\subsubsection{CIPSI calculations and the basis-set correction}
All CIPSI calculations were performed in two steps. First, a CIPSI calculation was performed until the zeroth-order wave function reaches $10^6$ Slater determinants, from which we extracted the natural orbitals. From this set of natural orbitals, we performed CIPSI calculations until the $\EexFCIbasis$ reaches about $0.1$ mH convergence for each systems. Such convergence criterion is more than sufficient for the CIPSI densities $\dencipsi$. %All CIPSI calculations were performed in two steps. First, a CIPSI calculation was performed until the zeroth-order wave function reaches $10^6$ Slater determinants, from which we extracted the natural orbitals. From this set of natural orbitals, we performed CIPSI calculations until the $\EexFCIbasis$ reaches about $0.1$ mH convergence for each systems. Such convergence criterion is more than sufficient for the CIPSI densities $\dencipsi$.
Regarding the wave function $\psibasis$ chosen to define the local range-separation parameter $\mur$, we take a single Slater determinant built with the natural orbitals of the first CIPSI calculation. %Regarding the wave function $\psibasis$ chosen to define the local range-separation parameter $\mur$, we take a single Slater determinant built with the natural orbitals of the first CIPSI calculation.
\subsubsection{CCSD(T) calculations and the basis-set correction} \subsubsection{CCSD(T) calculations and the basis-set correction}
\begin{table*} \begin{table*}