ok with Sec IV

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Pierre-Francois Loos 2023-02-20 11:26:46 +01:00
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@ -639,7 +639,7 @@ Note that, after this transformation, the form of the regularizer is actually cl
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% 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.}
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\section{Results}