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Pierre-Francois Loos 2019-04-16 11:18:02 +02:00
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@ -504,8 +504,8 @@ Except for the carbon dimer where we have taken the experimental equilibrium bon
Frozen-core calculations are defined as such: an \ce{He} core is frozen from \ce{Li} to \ce{Ne}, while a \ce{Ne} core is frozen from \ce{Na} to \ce{Ar}.
In the context of the basis set correction, the set of MOs $\BasFC$ involved in the definition of the effective interaction refers to the non-frozen MOs.
The FC density-based correction is set consistently when the FC approximation was applied in WFT methods.
In order to estimate the complete basis set (CBS) limit for each model, \manu{following the work of Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}},
we employ the two-point extrapolation for the correlation energies \manu{for each model in quadruple- and quintuple-$\zeta$ basis sets, which is refered to as $\CBS$ correlation energies, and we add the HF energies in the largest basis sets (\textit{i.e.} quintuple-$\zeta$ quality basis sets) to the CBS correlation energies to estimate the CBS FCI energies.}
\titou{In order to estimate the complete basis set (CBS) limit for each model, following the work of Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98},
we employ the two-point extrapolation for the correlation energies for each model in quadruple- and quintuple-$\zeta$ basis sets, which is refered to as $\CBS$ correlation energies, and we add the HF energies in the largest basis sets (\textit{i.e.} quintuple-$\zeta$ quality basis sets) to the CBS correlation energies to estimate the CBS FCI energies.}
%\subsection{Convergence of the atomization energies with the WFT models }
As the exFCI calculations are converged with a precision of about 0.1 {\kcal}, we can consider these atomization energies as near-FCI values, and they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}.