PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

S2 figures

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-01-19 11:48:58 +01:00
parent 1c31cca939
commit 326c8058b0
4 changed files with 9 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

BIN
Manuscript/H2_BHHLYP_S2.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/H2_BSE_S2.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/H2_CIS_S2.pdf Normal file
View File

Binary file not shown.

15
Manuscript/sfBSE.tex
View File

@ -709,17 +709,20 @@ Remarkably, SF-BSE shows a good agreement with EOM-CCSD for the $\text{F}\,{}^1\
A similar graph comparing (SF-)dBSE and EOM-CCSD excitation energies can be found in the {\SI} where it is shown that dynamical effects do not affect the present conclusions. A similar graph comparing (SF-)dBSE and EOM-CCSD excitation energies can be found in the {\SI} where it is shown that dynamical effects do not affect the present conclusions.
%%% FIG 2 %%% %%% FIG 2 %%%
\begin{figure} \begin{figure*}
\includegraphics[width=\linewidth]{H2_CIS.pdf} \includegraphics[width=0.45\linewidth]{H2_CIS}
\includegraphics[width=\linewidth]{H2_BHHLYP.pdf} \includegraphics[width=0.45\linewidth]{H2_CIS_S2}
\includegraphics[width=\linewidth]{H2_BSE.pdf} \includegraphics[width=0.45\linewidth]{H2_BHHLYP}
\includegraphics[width=0.45\linewidth]{H2_BHHLYP_S2}
\includegraphics[width=0.45\linewidth]{H2_BSE}
\includegraphics[width=0.45\linewidth]{H2_BSE_S2}
\caption{ \caption{
Excitation energies of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{E}\,{}^1\Sigma_g^+$ (blue) states (with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state) of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)CIS (top), (SF-)TD-BH\&HLYP (middle), and (SF-)BSE (bottom) levels of theory. Excitation energies with respect to the $\text{X}\,{}^1 \Sigma_g^+$ ground state (left) and $\expval*{\hS^2}$ (right) of the $\text{B}\,{}^1\Sigma_u^+$ (red), $\text{E}\,{}^1\Sigma_g^+$ (black), and $\text{E}\,{}^1\Sigma_g^+$ (blue) states of \ce{H2} obtained with the cc-pVQZ basis at the (SF-)CIS (top), (SF-)TD-BH\&HLYP (middle), and (SF-)BSE (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. 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. All the spin-conserved and spin-flip calculations have been performed with an unrestricted reference.
The raw data are reported in the {\SI}. The raw data are reported in the {\SI}.
\label{fig:H2}} \label{fig:H2}}
\end{figure} \end{figure*}
%%% %%% %%% %%% %%% %%%
%=============================== %===============================