From d1510cdfe5aa4c5ee00c79983e5729fa63a72f34 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 4 Apr 2019 15:06:30 +0200 Subject: [PATCH] updated bib --- Manuscript/G2-srDFT.bib | 7 ------- Manuscript/G2-srDFT.tex | 6 +++--- 2 files changed, 3 insertions(+), 10 deletions(-) diff --git a/Manuscript/G2-srDFT.bib b/Manuscript/G2-srDFT.bib index 897ed63..e95f5b1 100644 --- a/Manuscript/G2-srDFT.bib +++ b/Manuscript/G2-srDFT.bib @@ -4417,13 +4417,6 @@ Volume = {71}, 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, Author = {P. Gori-Giorgi and M. Seidl and A. Savin}, Journal = {Phys. Chem. Chem. Phys.}, diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 1e07e9a..7f08216 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -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$_2$} 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} -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. +%\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 $\dencipsi$. +%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} \begin{table*}