diff --git a/RapportStage/EsbHF.pdf b/RapportStage/EsbHF.pdf index 855c8ef..450aafd 100644 Binary files a/RapportStage/EsbHF.pdf and b/RapportStage/EsbHF.pdf differ diff --git a/RapportStage/PartitioningRCV.pdf b/RapportStage/PartitioningRCV.pdf new file mode 100644 index 0000000..2a298e4 Binary files /dev/null and b/RapportStage/PartitioningRCV.pdf differ diff --git a/RapportStage/RHFMiniBasRCV.pdf b/RapportStage/RHFMiniBasRCV.pdf new file mode 100644 index 0000000..ad2de2c Binary files /dev/null and b/RapportStage/RHFMiniBasRCV.pdf differ diff --git a/RapportStage/Rapport.bib b/RapportStage/Rapport.bib index a4bc614..3de9b15 100644 --- a/RapportStage/Rapport.bib +++ b/RapportStage/Rapport.bib @@ -555,7 +555,7 @@ Date-Modified = {2019-01-22 22:33:30 +0100}, Keywords = {qmech}, Publisher = {McGraw-Hill}, - Title = {Modern quantum chemistry}, + Title = {Modern quantum chemistry: Introduction to advanced electronic structure}, Year = {1989}, } diff --git a/RapportStage/Rapport.tex b/RapportStage/Rapport.tex index f8fee7a..f5deae0 100644 --- a/RapportStage/Rapport.tex +++ b/RapportStage/Rapport.tex @@ -552,16 +552,28 @@ In this part, we will try to investigate how some parameters of $\bH(\lambda)$ i We will take the simple case of the M{\o}ller-Plesset partitioning with a restricted Hartree-Fock minimal basis set as our starting point for this analysis. \\ -Puis on rajoute les 3 autres partitionnements \\ +\begin{figure}[h!] + \centering + \includegraphics[width=0.45\textwidth]{RHFMiniBasRCV.pdf} + \caption{\centering } + \label{fig:RHFMiniBasRCV} +\end{figure} -Puis différence entre $Y_{l0}$ et $P_l(\cos(\theta))$ (CSF). Parler de la possibilité de la base strong coupling. \\ +Then we will compare the different partitioning using the same basis set. The \autoref{fig:RadiusPartitioning} shows the evolution of the radius of convergence in function of $R$ for the M{\o}ller-Plesset, the Epstein-Nesbet, the weak correlation and the strong coupling partitioning. We can see that + +\begin{figure}[h!] + \centering + \includegraphics[width=0.8\textwidth]{PartitioningRCV.pdf} + \caption{\centering } + \label{fig:RadiusPartitioning} +\end{figure} + +Puis différence entre $Y_{l0}$ et $P_l(\cos(\theta))$ (CSF). + petit Parler de la possibilité de la base strong coupling avec la citation paola et les polynomes . \\ Différence RHF/UHF, Hamiltonien non-bloc diagonal, coefficients complexe pour R<3/2 \\ Influence de la taille de la base en RHF et UHF \\ - - \subsection{Exceptional points in the UHF formalism} RHF vs UHF