diff --git a/Manuscript/rsdft-cipsi-qmc.tex b/Manuscript/rsdft-cipsi-qmc.tex index 96b93a6..d67d205 100644 --- a/Manuscript/rsdft-cipsi-qmc.tex +++ b/Manuscript/rsdft-cipsi-qmc.tex @@ -1002,11 +1002,11 @@ performance of the RS-DFT-CIPSI trial wave functions in the context of energy differences. Calculations were made in the double-, triple- and quadruple-$\zeta$ basis sets with different values of $\mu$, and using NOs from a preliminary CIPSI calculation \titou{as a starting point}. -For comparison, we have computed the energies of all the atoms and +For comparison, we have computed the energies of all atoms and molecules at the KS-DFT level with various semi-local and hybrid density functionals [PBE, BLYP, PBE0, and B3LYP], and at the CCSD(T) level. Table~\ref{tab:mad} gives the corresponding mean -absolute errors (MAE), mean signed errors (MSE) and standard -deviations (RMSD). For FCI (RS-DFT-CIPSI, $\mu=\infty$) we have +absolute errors (MAE), mean signed errors (MSE) and \titou{standard +deviations (RMSE)}. For FCI (RS-DFT-CIPSI, $\mu=\infty$) we have provided the extrapolated values at $\EPT \to 0$, and the error bars correspond to the difference between the energies \titou{computed with a two-point and with a three-point linear extrapolation}. \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c}