From f8fae3be7dacb0495d6ea4cb005f6c97b23625e0 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 22 Jul 2020 15:53:59 +0200 Subject: [PATCH] Fix merge --- BSEdyn.tex | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/BSEdyn.tex b/BSEdyn.tex index 5af0141..e094946 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -744,7 +744,7 @@ These quasiparticle energies are obtained by linearizing the frequency-dependent Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}. Note that, for the present (small) molecular systems, {\GOWO}@HF and ev$GW$@HF yield similar quasiparticle energies and fundamental gap. Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$. -As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions. +As one-electron basis sets, we employ the Dunning families (cc-pVXZ and aug-cc-pVXZ) defined with cartesian Gaussian functions. Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations. For comparison purposes, we employ the theoretical best estimates (TBEs) and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which CIS(D), \cite{Head-Gordon_1994,Head-Gordon_1995} ADC(2), \cite{Trofimov_1997,Dreuw_2015} CC2, \cite{Christiansen_1995a} CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} excitation energies are also extracted. @@ -760,6 +760,7 @@ All the static and dynamic BSE calculations have been performed with the softwar \begin{table*} \caption{ Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets. + The dynamical correction is computed in the dTDA. \label{tab:N2} } \begin{ruledtabular}