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move CCSD(T) in comp det

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Antoine Marie 2023-03-08 09:56:43 +01:00
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Manuscript/SRGGW.tex
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@ -655,8 +655,8 @@ Note that, after this transformation, the form of the regularizer is actually cl
% Reference comp det % Reference comp det
Our set of systems is composed by closed-shell compounds that correspond to the 50 smallest atoms and molecules (in terms of the number of electrons) of the $GW$100 benchmark set. \cite{vanSetten_2015} Our set of systems is composed by closed-shell compounds that correspond to the 50 smallest atoms and molecules (in terms of the number of electrons) of the $GW$100 benchmark set. \cite{vanSetten_2015}
We will refer to this set as $GW$50.
Following the same philosophy as the \textsc{quest} database for neutral excited states, \cite{Loos_2020d,Veril_2021} their geometries have been optimized at the CC3 level (without frozen core) \cite{Christiansen_1995b,Koch_1997} in the aug-cc-pVTZ basis set using the \textsc{cfour} program. \cite{CFOUR} Following the same philosophy as the \textsc{quest} database for neutral excited states, \cite{Loos_2020d,Veril_2021} their geometries have been optimized at the CC3 level (without frozen core) \cite{Christiansen_1995b,Koch_1997} in the aug-cc-pVTZ basis set using the \textsc{cfour} program. \cite{CFOUR}
The reference CCSD(T) principal ionization potentials (IPs) and electron affinities (EAs) have been obtained using Gaussian 16 \cite{g16} with default parameters, that is, within the restricted and unrestriced HF formalism for the neutral and charged species, respectively.
% GW comp det % GW comp det
The two qs$GW$ variants considered in this work have been implemented in an in-house program, named \textsc{quack}. \cite{QuAcK} The two qs$GW$ variants considered in this work have been implemented in an in-house program, named \textsc{quack}. \cite{QuAcK}
@ -668,6 +668,9 @@ In practice, one may achieve convergence, in some cases, by adjusting these para
However, in order to perform black-box comparisons, these parameters have been fixed to these default values. However, in order to perform black-box comparisons, these parameters have been fixed to these default values.
The $\eta$ value has been set to \num{e-3} for the conventional $G_0W_0$ calculations while, for the (SRG-)qs$GW$ calculations, $\eta$ has been chosen as the largest value where one successfully converges the 50 systems composing the test set. The $\eta$ value has been set to \num{e-3} for the conventional $G_0W_0$ calculations while, for the (SRG-)qs$GW$ calculations, $\eta$ has been chosen as the largest value where one successfully converges the 50 systems composing the test set.
These many-body perturbation theory values are compared with a CCSD(T) reference.
The 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.
%=================================================================% %=================================================================%
\section{Results} \section{Results}
\label{sec:results} \label{sec:results}