From 52cf00f5fb1325728ef826b8524f4f44cbf4c639 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 23 Apr 2019 14:53:18 +0200 Subject: [PATCH] minor --- Manuscript/G2-srDFT.tex | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 0a27f84..6052729 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -363,6 +363,7 @@ Depending on the functional choice, the complementary functional $\bE{}{\Bas}[\n As most WFT calculations are performed within the frozen-core (FC) approximation, it is important to define an effective interaction within a subset of MOs. We then naturally split the basis set as $\Bas = \Cor \bigcup \BasFC$ (where $\Cor$ and $\BasFC$ are the sets of core and active MOs, respectively) and define the FC version of the effective interaction as \begin{equation} + \label{eq:WFC} \WFC{}{\Bas}(\br{1},\br{2}) = \begin{cases} \fFC{}{\Bas}(\br{1},\br{2})/\nFC{2}{\Bas}(\br{1},\br{2}), & \text{if $\nFC{2}{\Bas}(\br{1},\br{2}) \ne 0$}, @@ -475,7 +476,7 @@ CCSD(T) energies are computed with Gaussian09 using standard threshold values, \ For the numerical quadratures, we employ the SG-2 grid. \cite{DasHer-JCC-17} Except for the carbon dimer where we have taken the experimental equilibrium bond length (\InAA{1.2425}), all geometries have been extracted from Ref.~\onlinecite{HauJanScu-JCP-09} and have been obtained at the B3LYP/6-31G(2df,p) level of theory. 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. +In the context of the basis-set correction, the set of active MOs, $\BasFC$, involved in the definition of the effective interaction \titou{[see Eq.~\eqref{eq:WFC}]} 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 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.