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EnzoMonino 2022-06-10 17:11:23 +02:00
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Manuscript/CBD.tex
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@ -214,7 +214,7 @@ Likewise, excitation energies with respect to the singlet ground state are compu
Nowadays, spin-flip techniques are broadly accessible thanks to intensive developments in the electronic structure community (see Ref.~\onlinecite{Casanova_2020} and references therein).
Here, we explore the spin-flip version \cite{Lefrancois_2015} of the algebraic-diagrammatic construction \cite{Schirmer_1982} (ADC) using the standard and extended second-order ADC schemes, SF-ADC(2)-s \cite{Trofimov_1997,Dreuw_2015} and SF-ADC(2)-x, \cite{Dreuw_2015} as well as its third-order version, SF-ADC(3). \cite{Dreuw_2015,Trofimov_2002,Harbach_2014}
These calculations are performed using Q-CHEM 5.2.1. \cite{qchem}
These calculations are performed using Q-CHEM 5.4.1. \cite{qchem}
The spin-flip version of our recently proposed composite approach, namely SF-ADC(2.5), \cite{Loos_2020d} where one simply averages the SF-ADC(2)-s and SF-ADC(3) energies, is also tested in the following.
We have also carried out spin-flip calculations within the TD-DFT framework (SF-TD-DFT), \cite{Shao_2003} with the same Q-CHEM 5.2.1 code. \cite{qchem}