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Pierre-Francois Loos 2021-01-11 09:52:33 +01:00
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Manuscript/sfBSE.bib
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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2021-01-11 09:32:59 +0100
%% Created for Pierre-Francois Loos at 2021-01-11 09:47:39 +0100
%% Saved with string encoding Unicode (UTF-8)

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Manuscript/sfBSE.tex
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@ -577,7 +577,7 @@ In the following, all linear response calculations are performed within the TDA
%\titou{As one-electron basis sets, we employ Pople's 6-31G basis or the Dunning families cc-pVXZ and aug-cc-pVXZ (X = D, T, and Q) defined with cartesian Gaussian functions.}
Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations.
All the static and dynamic BSE calculations are performed with the software \texttt{QuAcK}, \cite{QuAcK} developed in our group and freely available on \texttt{github}.
All the static and dynamic BSE calculations (labeled in the following as SF-BSE and SF-dBSE respectively) are performed with the software \texttt{QuAcK}, \cite{QuAcK} developed in our group and freely available on \texttt{github}.
The standard and extended spin-flip ADC(2) calculations [SF-ADC(2)-s and SF-ADC(2)-x, respectively] as well as the SF-ADC(3) \cite{Lefrancois_2015} are performed with Q-CHEM 5.2.1. \cite{qchem4}
Spin-flip TD-DFT calculations \cite{Shao_2003} considering the BLYP, B3LYP, and BH\&HLYP functionals with contains $0\%$, $20\%$, and $50\%$ of exact exchange are labeled as SF-TD-BLYP, SF-TD-B3LYP, and SF-TD-BH\&HLYP, respectively, and are also performed with Q-CHEM 5.2.1.
EOM-CCSD excitation energies \cite{Koch_1990,Stanton_1993,Koch_1994} are computed with Gaussian 09. \cite{g09}
@ -798,7 +798,7 @@ All of them have been obtained with a UHF reference like the SF-BSE calculations
SF-dBSE@{\GOWO}\fnm[3] & & & \\
\end{tabular}
\end{ruledtabular}
\fnt[1]{Values from Ref.~\onlinecite{Manohar_2008}.}
\fnt[1]{Spin-flip EOM-CC values from Ref.~\onlinecite{Manohar_2008}.}
\fnt[2]{Values from Ref.~\onlinecite{Lefrancois_2015}.}
\fnt[3]{This work.}
\end{table}
@ -827,7 +827,7 @@ All of them have been obtained with a UHF reference like the SF-BSE calculations
SF-dBSE@{\GOWO}\fnm[3] & & & \\
\end{tabular}
\end{ruledtabular}
\fnt[1]{Values from Ref.~\onlinecite{Manohar_2008}.}
\fnt[1]{Spin-flip EOM-CC values from Ref.~\onlinecite{Manohar_2008}.}
\fnt[2]{Values from Ref.~\onlinecite{Lefrancois_2015}.}
\fnt[3]{This work.}
\end{table}

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Notebooks/sf-BSE.nb
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