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Pierre-Francois Loos 2021-01-19 12:28:16 +01:00
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Manuscript/sfBSE.tex
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@ -568,11 +568,6 @@ For a given single excitation $m$, the explicit expressions of $\Delta \expval*{
\label{sec:compdet} \label{sec:compdet}
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All the systems under investigation have a closed-shell electronic structure and we consider the lowest triplet state as reference for the spin-flip calculations adopting the unrestricted formalism throughout this work. All the systems under investigation have a closed-shell electronic structure and we consider the lowest triplet state as reference for the spin-flip calculations adopting the unrestricted formalism throughout this work.
%The {\GOWO} and ev$GW$ calculations performed to obtain the screened Coulomb potential and the quasiparticle energies required to compute the BSE neutral excitations are performed using an unrestricted HF (UHF) starting point, while, by construction, the corresponding qs$GW$ quantities are independent from the starting point.
%For {\GOWO}, the quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation [see Eq.~\eqref{eq:G0W0_lin}].
%Note that, in any case, the entire set of orbitals and energies is corrected.
%Further details about our implementation of {\GOWO}, ev$GW$, and qs$GW$ can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018,Loos_2020e,Loos_2020h}.
%Here, we do not investigate how the starting orbitals affect the BSE@{\GOWO} and BSE@ev$GW$ excitation energies.
The {\GOWO} calculations performed to obtain the screened Coulomb potential and the quasiparticle energies required to compute the BSE neutral excitations are performed using an unrestricted HF (UHF) starting point, and the {\GOWO} quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation [see Eq.~\eqref{eq:G0W0_lin}]. The {\GOWO} calculations performed to obtain the screened Coulomb potential and the quasiparticle energies required to compute the BSE neutral excitations are performed using an unrestricted HF (UHF) starting point, and the {\GOWO} quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation [see Eq.~\eqref{eq:G0W0_lin}].
Note that the entire set of orbitals and energies is corrected. Note that the entire set of orbitals and energies is corrected.
Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018,Loos_2020e,Loos_2020h,Berger_2021}. Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018,Loos_2020e,Loos_2020h,Berger_2021}.
@ -588,7 +583,7 @@ All the static and dynamic BSE calculations (labeled in the following as SF-BSE
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} 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, \cite{Becke_1988,Lee_1988} B3LYP, \cite{Becke_1988,Lee_1988,Becke_1993a} and BH\&HLYP \cite{Lee_1988,Becke_1993b} 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. Spin-flip TD-DFT calculations \cite{Shao_2003} considering the BLYP, \cite{Becke_1988,Lee_1988} B3LYP, \cite{Becke_1988,Lee_1988,Becke_1993a} and BH\&HLYP \cite{Lee_1988,Becke_1993b} 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} EOM-CCSD excitation energies \cite{Koch_1990,Stanton_1993,Koch_1994} are computed with Gaussian 09. \cite{g09}
As a consistency check, we systematically perform the SF-CIS calculations \cite{Krylov_2001a} with both \texttt{QuAcK} and Q-CHEM, and make sure that they yield identical excitation energies. As a consistency check, we systematically perform SF-CIS calculations \cite{Krylov_2001a} with both \texttt{QuAcK} and Q-CHEM, and make sure that they yield identical excitation energies.
Throughout this work, all spin-flip and spin-conserved calculations are performed with a UHF reference. Throughout this work, all spin-flip and spin-conserved calculations are performed with a UHF reference.
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