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"Title",ExpressionUUID->"7d6da36e-1042-45d4-b7b5-f5cf571cf705"], +Cell[256619, 4665, 757, 13, 30, "Input",ExpressionUUID->"61b34d8b-17fa-4278-b0b6-f87c9aa8e262"] }, Closed]], Cell[CellGroupData[{ -Cell[264561, 4807, 231, 4, 72, "Title",ExpressionUUID->"4693a1f0-50ab-4b57-bedf-6481eb9aebe4"], -Cell[264795, 4813, 702, 12, 30, "Input",ExpressionUUID->"4cd3d45f-abb7-4dd2-a4db-8145d745d041"] +Cell[257413, 4683, 231, 4, 72, "Title",ExpressionUUID->"4693a1f0-50ab-4b57-bedf-6481eb9aebe4"], +Cell[257647, 4689, 702, 12, 30, "Input",ExpressionUUID->"4cd3d45f-abb7-4dd2-a4db-8145d745d041"] }, Closed]] } ] From 1c9454fd45ae67e56e3f793374d7ca43bff6ebca Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 11 Jan 2021 09:52:33 +0100 Subject: [PATCH 2/3] saving work before meeting --- Manuscript/sfBSE.bib | 2 +- Manuscript/sfBSE.tex | 6 +- Notebooks/sf-BSE.nb | 806 ++++++++++++++++++++++--------------------- 3 files changed, 410 insertions(+), 404 deletions(-) diff --git a/Manuscript/sfBSE.bib b/Manuscript/sfBSE.bib index 9de060e..86990cd 100644 --- a/Manuscript/sfBSE.bib +++ b/Manuscript/sfBSE.bib @@ -1,7 +1,7 @@ %% 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) diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index 38a2bfd..cd92923 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -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} diff --git a/Notebooks/sf-BSE.nb b/Notebooks/sf-BSE.nb index ba3b661..51e6c61 100644 --- a/Notebooks/sf-BSE.nb +++ 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"Input",ExpressionUUID->"4cd3d45f-abb7-4dd2-a4db-8145d745d041"] +Cell[257857, 4689, 231, 4, 72, "Title",ExpressionUUID->"4693a1f0-50ab-4b57-bedf-6481eb9aebe4"], +Cell[258091, 4695, 702, 12, 30, "Input",ExpressionUUID->"4cd3d45f-abb7-4dd2-a4db-8145d745d041"] }, Closed]] } ] From ec35e13a169105bfc5b5f7b6435e4aab238b63e6 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 11 Jan 2021 10:46:21 +0100 Subject: [PATCH 3/3] minor changes --- Manuscript/sfBSE.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index cd92923..5d5a6e9 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -608,7 +608,7 @@ The excitation energies corresponding to the first singlet and triplet single ex \begin{tabular}{lcccc} & \mc{4}{c}{Excitation energies (eV)} \\ \cline{2-5} - Method & $^3P(1s^22s2p)$ & $^1P(1s^22s2p)$ + Method & $^3P(1s^22s^12p^1)$ & $^1P(1s^22s^12p^1)$ & $^3P(1s^22p^2)$ & $^1D(1s^22p^2)$ \\ \hline SF-TD-BLYP\fnm[1] & 3.210 & 3.210 & 6.691 & 7.598 \\