saving work

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Pierre-Francois Loos 2020-08-18 14:24:42 +02:00
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@ -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}