saving work in results

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Pierre-Francois Loos 2020-06-06 14:37:24 +02:00
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@ -744,7 +744,7 @@ All the static and dynamic BSE calculations have been performed with the softwar
%%% TABLE I %%%
\begin{table*}
\caption{
Singlet and triplet excitation energies (in eV) of \ce{N2} at the BSE@{\GOWO}@HF level for various basis sets.
Singlet and triplet excitation energies (in eV) of \ce{N2} computed at the BSE@{\GOWO}@HF level for various basis sets.
\label{tab:N2}
}
\begin{ruledtabular}
@ -773,13 +773,19 @@ All the static and dynamic BSE calculations have been performed with the softwar
\end{ruledtabular}
\end{table*}
First, we investigate the basis set dependency of the dynamical correction as well as the validity of the dTDA (which corresponds to neglecting the dynamical correction originating from the anti-resonant part of the BSE Hamiltonian).
Note that, in the present calculations, the zeroth-order Hamiltonian is always the ``full'' BSE static Hamiltonian, \ie, without TDA.
The singlet and triplet excitation energies of the nitrogen molecule \ce{N2} computed at the BSE@{\GOWO}@HF level for the aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets are reported in Table \ref{tab:N2}, where we also report the $GW$ gap, $\Eg^{\GW}$, to show that each corrected transition is well below this gap.
The \ce{N2} molecule is a very convenient example as it contains $n \ra \pis$ and $\pi \ra \pis$ valence excitations as well as Rydberg transitions.
As we shall see later, the magnitude of the dynamical correction is characteristic of the type of transitions.
%%% TABLE I %%%
%\begin{squeezetable}
\begin{table*}
\caption{
Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
The dynamical correction is computed in the TDA.
Singlet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set computed at various levels of theory.
The dynamical correction is computed in the dTDA.
CT and R stand respectively for charge transfer and Rydberg.
\label{tab:BigTabSi}
}
@ -861,8 +867,8 @@ All the static and dynamic BSE calculations have been performed with the softwar
%\begin{squeezetable}
\begin{table*}
\caption{
Triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set at various levels of theory.
The dynamical correction is computed in the TDA.
Triplet excitation energies (in eV) for various molecules obtained with the aug-cc-pVTZ basis set computed at various levels of theory.
The dynamical correction is computed in the dTDA.
\label{tab:BigTabTr}
}
\begin{ruledtabular}