CH2

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.
 
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-\section{Results}
+\section{Results and Discussion}
 \label{sec:res}
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@@ -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.
 
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