From 79328ccc2faf408d313a5ea6a752f8ebeec47502 Mon Sep 17 00:00:00 2001 From: Julien Toulouse Date: Fri, 19 Apr 2019 19:15:51 +0200 Subject: [PATCH] X^-3 extrapolation --- Manuscript/G2-srDFT.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index f576163..761eaee 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -508,7 +508,7 @@ Except for the carbon dimer where we have taken the experimental equilibrium bon Frozen-core calculations are defined as such: a \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 active MOs $\BasFC$ involved in the definition of the effective interaction refers to the non-frozen MOs. The FC density-based correction is used consistently when the FC approximation was applied in WFT methods. -To estimate the CBS limit of each method, following Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}, we perform a two-point extrapolation of the correlation energies using the quadruple- and quintuple-$\zeta$ data that we add up to the HF energies obtained in the largest (i.e.~quintuple-$\zeta$) basis. +To estimate the CBS limit of each method, following Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}, we perform a two-point X$^{-3}$ extrapolation of the correlation energies using the quadruple- and quintuple-$\zeta$ data that we add up to the HF energies obtained in the largest (i.e.~quintuple-$\zeta$) basis. As the exFCI calculations are converged with a precision of about 0.1 {\kcal} on atomization energies, we can label those as near-FCI. Hence, they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}.