From 74b9388d0c1074ae026cd002fef0164a979499c2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 21 Jan 2021 13:02:33 +0100 Subject: [PATCH] minor modifs in captions --- Manuscript/sfBSE-SI.tex | 1 - Manuscript/sfBSE.tex | 18 +++++++++--------- 2 files changed, 9 insertions(+), 10 deletions(-) diff --git a/Manuscript/sfBSE-SI.tex b/Manuscript/sfBSE-SI.tex index 64c5005..19f6d18 100644 --- a/Manuscript/sfBSE-SI.tex +++ b/Manuscript/sfBSE-SI.tex @@ -212,7 +212,6 @@ Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{F}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)TD-B3LYP (top), (SF-) TD-BLYP (middle), and (SF-)dBSE (bottom) levels of theory. The reference EOM-CCSD excitation energies are represented as solid lines, while the results obtained with and without spin-flip are represented as dashed and dotted lines, respectively. All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference. - The raw data are reported in the {\SI}. \label{fig:H2}} \end{figure} %%% %%% %%% diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index af59e1d..32c9143 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -208,7 +208,7 @@ Dynamical corrections to the static BSE optical excitations are taken into accou The performance of the present spin-flip BSE formalism is illustrated by computing excited-state energies of the beryllium atom, the hydrogen molecule at various bond lengths, and cyclobutadiene in its rectangular and square-planar geometries. \bigskip \begin{center} - \boxed{\includegraphics[width=0.5\linewidth]{TOC}} + \boxed{\includegraphics[width=0.4\linewidth]{TOC}} \end{center} \bigskip \end{abstract} @@ -802,12 +802,12 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to %\begin{squeezetable} \begin{table*} \caption{ - Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained for various methods with the 6-31G basis set. - All the spin-flip calculations have been performed with a UHF reference. + Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained at various methods with the 6-31G basis set. + All the spin-flip calculations have been performed with an unrestricted reference. The $\expval{\hS^2}$ value associated with each state is reported in parenthesis (when available). \label{tab:Be}} \begin{ruledtabular} - \begin{tabular}{lcccccccccc} + \begin{tabular}{llllll} & \mc{5}{c}{Excitation energies (eV)} \\ % & \mc{5}{c}{6-31G} & \mc{5}{c}{aug-cc-pVQZ} \\ \cline{2-6} %\cline{7-11} @@ -841,9 +841,9 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to \begin{figure} \includegraphics[width=\linewidth]{fig1} \caption{ - Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained with the 6-31G basis for various levels of theory: + Excitation energies (in eV) with respect to the $^1S(1s^2 2s^2)$ singlet ground state of \ce{Be} obtained with the 6-31G basis at various levels of theory: SF-TD-DFT \cite{Casanova_2020} (red), SF-CIS \cite{Krylov_2001a} (purple), SF-BSE (blue), SF-ADC (orange), and FCI \cite{Krylov_2001a} (black). - All these spin-flip calculations have been performed with a UHF reference. + All the spin-flip calculations have been performed with an unrestricted reference. \label{fig:Be}} \end{figure} %%% %%% %%% %%% @@ -957,7 +957,7 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels. Vertical excitation energies of CBD. Left: $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{1g}$ states at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state (see Table \ref{tab:CBD_D2h} for the raw data). Right: $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3 A_{2g}$ state (see Table \ref{tab:CBD_D4h} for the raw data). - All the spin-flip calculations have been performed with a UHF reference and the cc-pVTZ basis set. + All the spin-flip calculations have been performed with an unrestricted reference and the cc-pVTZ basis set. \label{fig:CBD}} \end{figure*} %%% %%% %%% @@ -966,7 +966,7 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels. \begin{table} \caption{ Vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state. - All the spin-flip calculations have been performed with a UHF reference and the cc-pVTZ basis set. + All the spin-flip calculations have been performed with an unrestricted reference and the cc-pVTZ basis set. \label{tab:CBD_D2h}} \begin{ruledtabular} \begin{tabular}{lrrr} @@ -998,7 +998,7 @@ This issue does not appear at the SF-BSE, SF-ADC, and SF-EOM-SF-CCSD levels. \begin{table} \caption{ Vertical excitation energies (with respect to the singlet $\text{X}\,{}^1B_{1g}$ ground state) of the $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states of CBD at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3A_{2g}$ state. - All the spin-flip calculations have been performed with a UHF reference and the cc-pVTZ basis set. + All the spin-flip calculations have been performed with an unrestricted reference and the cc-pVTZ basis set. \label{tab:CBD_D4h}} \begin{ruledtabular} \begin{tabular}{lrrr}