From 07effa68afb54fa236837cf0f7893db4d2225d44 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 10 Jun 2022 17:11:23 +0200 Subject: [PATCH] Q-Chem version --- Manuscript/CBD.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 8070ea1..4d5429f 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -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}