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 % 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} 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. 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. 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. 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. 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} \section{Results}