From 62b57b210bc9da41fd0ae255a40ccf39cded90a3 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 30 May 2019 11:59:50 +0200 Subject: [PATCH] CH2 --- Manuscript/Ex-srDFT.tex | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index 68dec94..349ea2c 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -348,7 +348,7 @@ Compared to the exFCI calculations performed to compute energies and densities, In the following, we employ the AVXZ shorthand notations for Dunning's aug-cc-pVXZ basis sets. %%%%%%%%%%%%%%%%%%%%%%%% -\section{Results} +\section{Results and Discussion} \label{sec:res} %%%%%%%%%%%%%%%%%%%%%%%% @@ -368,8 +368,11 @@ We have also computed these adiabatic energies at the exFCI/AV5Z level and used These results are illustrated in Fig.~\ref{fig:CH2} and reported in Table \ref{tab:CH2} alongside reference values from the literature obtained with various approaches. \cite{ChiHolAdaOttUmrShaZim-JPCA-18, SheLeiVanSch-JCP-98, JenBun-JCP-88, SheLeiVanSch-JCP-98, ZimTouZhaMusUmr-JCP-09} Figure \ref{fig:CH2} clearly shows that, for the double-$\zeta$ basis, the exFCI adiabatic energies are far from being chemically accurate with errors as high as 0.015 eV. -From triplet-$\zeta$ onward, the exFCI excitation energies are chemically-accurate though. - +From triplet-$\zeta$ onward, the exFCI excitation energies are chemically-accurate though, and drop steadily to the CBS limit when one increases the size of the basis set. +Concerning the basis set correction, already at the double-$\zeta$ level, the PBEot correction returns chemically accurate excitation energy. +The performance of the PBE and LDA functionals (which does not use the on-top density) are less impressive, yet they still yeild a significant reduction of the error on the adiabatic energies. +Note that the results for the PBE functional are not represented in Fig.~\ref{fig:CH2} as they are very similar to the LDA ones. +it is also quite evident that the basis set correction has the tendency of over-correcting the excitation energies by over-stabilizing the excited states compared to the ground state. %%% TABLE 1 %%% \begin{turnpage}