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

added UMP data to notebook

Browse Source
This commit is contained in:
Hugh Burton 2020-11-14 22:08:02 +00:00
parent 2ce55aae15
commit ceb5794392
2 changed files with 10161 additions and 2725 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12678
Notebooks/HughHubbarrdDimer.nb
View File

File diff suppressed because it is too large Load Diff

12
RapportStage/Rapport.tex
View File

@ -458,12 +458,12 @@ Here, we will consider three alternative partitioning schemes:
\subsection{Behavior of the M{\o}ller-Plesset series} \subsection{Behavior of the M{\o}ller-Plesset series}
\begin{wrapfigure}{R}{0.4\textwidth} %\begin{wrapfigure}{R}{0.4\textwidth}
\centering % \centering
\includegraphics[width=\linewidth]{gill1986.png} % \includegraphics[width=\linewidth]{gill1986.png}
\caption{Barriers to homolytic fission of \ce{He2^2+} at MPn/STO-3G level ($n = 1$--$20$) (taken from Ref.~\cite{Gill_1986}).} % \caption{Barriers to homolytic fission of \ce{He2^2+} at MPn/STO-3G level ($n = 1$--$20$) (taken from Ref.~\cite{Gill_1986}).}
\label{fig:RUMP_Gill} % \label{fig:RUMP_Gill}
\end{wrapfigure} %\end{wrapfigure}
When one relies on MP perturbation theory (and more generally on any perturbative partitioning), it would be reasonable to ask for a systematic improvement of the energy with respect to the perturbative order, i.e., one would expect that the more terms of the perturbative series one can compute, the closer the result from the exact energy. When one relies on MP perturbation theory (and more generally on any perturbative partitioning), it would be reasonable to ask for a systematic improvement of the energy with respect to the perturbative order, i.e., one would expect that the more terms of the perturbative series one can compute, the closer the result from the exact energy.
%In other words, each time a higher-order term is computed, one would like to obtained an overall result closer to the exact energy. %In other words, each time a higher-order term is computed, one would like to obtained an overall result closer to the exact energy.
In other words, one would like a monotonic convergence of the MP series. Assuming this, the only limiting process to get the exact correlation energy (in a finite basis set) would be our ability to compute the terms of this perturbation series. In other words, one would like a monotonic convergence of the MP series. Assuming this, the only limiting process to get the exact correlation energy (in a finite basis set) would be our ability to compute the terms of this perturbation series.