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Pierre-Francois Loos 2020-05-29 13:02:52 +02:00
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BSEdyn.bib
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@ -1,7 +1,7 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-05-29 10:38:59 +0200
%% Created for Pierre-Francois Loos at 2020-05-29 13:02:34 +0200
%% Saved with string encoding Unicode (UTF-8)
@ -111,7 +111,7 @@
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article{Loos_2020c,
Author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin},
Author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin},
Date-Added = {2020-05-18 22:13:24 +0200},
Date-Modified = {2020-05-29 10:31:08 +0200},
Doi = {10.1021/acs.jctc.0c00227},

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BSEdyn.tex
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@ -730,8 +730,8 @@ Further details about our implementation of {\GOWO} can be found in Refs.~\onlin
As one-electron basis sets, we employ the augmented Dunning family (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 and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which coupled cluster (CC) excitation energies, namely, CC2 \cite{Christiansen_1995}, CCSD, \cite{Purvis_1982} and CC3, \cite{Christiansen_1995b} are also extracted.
All the BSE calculations have been performed with our locally developed $GW$ software, \texttt{QuAcK}, \cite{QuAcK} freely available on \texttt{github}, where the present perturbative correction has been implemented.
For comparison purposes, we employ the theoretical best estimates 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_1995}, CCSD, \cite{Purvis_1982} and CC3, \cite{Christiansen_1995b} excitation energies are also extracted.
All the BSE calculations have been performed with the $GW$ software, \texttt{QuAcK}, \cite{QuAcK} freely available on \texttt{github}, where the present perturbative correction has been implemented.
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Results and Discussion}
@ -784,7 +784,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\begin{tabular}{lldddddddddd}
& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\ %& \mc{5}{c}{Density-based methods} \\
\cline{3-7} \cline{8-12} %\cline{13-17}
Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$}
Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$}
& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
% & \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\
\hline
@ -867,7 +867,7 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\begin{tabular}{lldddddddddd}
& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{Wave function-based methods} \\%& \mc{5}{c}{Density-based methods} \\
\cline{3-7} \cline{8-12} %\cline{13-17}
Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{s}{\stat}$} & \tabc{$\Om{s}{\dyn}$} & \tabc{$\Delta\Om{s}{\dyn}$} & \tabc{$Z_{s}$}
& \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
% & \tabc{B3LYP} & \tabc{PBE0} & \tabc{M06-2X} & \tabc{CAM-B3LYP} & \tabc{LC-$\omega$HPBE} \\
\hline