From 2f62bb78cceed5d148480a73f583dac224e61718 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 20 Feb 2023 11:26:46 +0100 Subject: [PATCH] ok with Sec IV --- Manuscript/SRGGW.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index c30355f..91974e8 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -639,7 +639,7 @@ Note that, after this transformation, the form of the regularizer is actually cl %=================================================================% % Reference comp det -Our set is composed by closed-shell organic molecules that correspond to the 50 smallest atoms and molecules of the $GW$100 benchmark set. \cite{vanSetten_2015} +Our set of molecules is composed by closed-shell organic compounds that correspond to the 50 smallest atoms and molecules of the $GW$100 benchmark set. \cite{vanSetten_2015} Following the same philosophy as the \textsc{quest} database for neutral excited states, \cite{Loos_2020d,Veril_2021} their geometries have been optimized at the CC3 level \cite{Christiansen_1995b,Koch_1997} in the aug-cc-pVTZ basis set using the \textsc{cfour} program. \cite{CFOUR} The reference CCSD(T) principal ionization potentials (IPs) and electron affinities (EAs) have been obtained using Gaussian 16 \cite{g16} with default parameters, that is, within the restricted and unrestriced HF formalism for the neutral and charged species, respectively. @@ -651,7 +651,7 @@ We use (restricted) HF guess orbitals and energies for all self-consistent $GW$ The maximum size of the DIIS space \cite{Pulay_1980,Pulay_1982} and the maximum number of iterations were set to 5 and 64, respectively. In practice, one may achieve convergence, in some cases, by adjusting these parameters or by using an alternative mixing scheme. However, in order to perform a black-box comparison, these parameters have been fixed to these default values. -\titou{The $\eta$ value used in the convetional $G_0W_0$ and $qsGW$ calculations corresponds to the largest value where one succesfully converges all systems.} +\titou{The $\eta$ value used in the convetional $G_0W_0$ and qs$GW$ calculations corresponds to the largest value where one successfully converges all systems.} %=================================================================% \section{Results}