From 4a83e88b552fdaf05cc5fd75ac73df34f5ed4081 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 16 Apr 2019 11:18:02 +0200 Subject: [PATCH] clean up --- Manuscript/G2-srDFT.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index f34b561..e8fd8ad 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -504,8 +504,8 @@ Except for the carbon dimer where we have taken the experimental equilibrium bon Frozen-core calculations are defined as such: an \ce{He} core is frozen from \ce{Li} to \ce{Ne}, while a \ce{Ne} core is frozen from \ce{Na} to \ce{Ar}. In the context of the basis set correction, the set of MOs $\BasFC$ involved in the definition of the effective interaction refers to the non-frozen MOs. The FC density-based correction is set consistently when the FC approximation was applied in WFT methods. -In order to estimate the complete basis set (CBS) limit for each model, \manu{following the work of Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}}, -we employ the two-point extrapolation for the correlation energies \manu{for each model in quadruple- and quintuple-$\zeta$ basis sets, which is refered to as $\CBS$ correlation energies, and we add the HF energies in the largest basis sets (\textit{i.e.} quintuple-$\zeta$ quality basis sets) to the CBS correlation energies to estimate the CBS FCI energies.} +\titou{In order to estimate the complete basis set (CBS) limit for each model, following the work of Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}, +we employ the two-point extrapolation for the correlation energies for each model in quadruple- and quintuple-$\zeta$ basis sets, which is refered to as $\CBS$ correlation energies, and we add the HF energies in the largest basis sets (\textit{i.e.} quintuple-$\zeta$ quality basis sets) to the CBS correlation energies to estimate the CBS FCI energies.} %\subsection{Convergence of the atomization energies with the WFT models } As the exFCI calculations are converged with a precision of about 0.1 {\kcal}, we can consider these atomization energies as near-FCI values, and they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}.