fig and Notebook
This commit is contained in:
parent
608547fc85
commit
520a24258b
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -845,14 +845,14 @@ Finally, both SF-ADC(2)-x and SF-ADC(3) yield excitation energies very close to
|
|||||||
%%% %%% %%% %%%
|
%%% %%% %%% %%%
|
||||||
|
|
||||||
%%% FIG 1 %%%
|
%%% FIG 1 %%%
|
||||||
\begin{figure}
|
\begin{figure*}
|
||||||
\includegraphics[width=\linewidth]{fig1}
|
\includegraphics[width=\linewidth]{fig1}
|
||||||
\caption{
|
\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 at 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).
|
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 the spin-flip calculations have been performed with an unrestricted reference.
|
All the spin-flip calculations have been performed with an unrestricted reference.
|
||||||
\label{fig:Be}}
|
\label{fig:Be}}
|
||||||
\end{figure}
|
\end{figure*}
|
||||||
%%% %%% %%% %%%
|
%%% %%% %%% %%%
|
||||||
|
|
||||||
%===============================
|
%===============================
|
||||||
|
3720
Notebooks/sf-BSE.nb
3720
Notebooks/sf-BSE.nb
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user