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X^-3 extrapolation

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Julien Toulouse 2019-04-19 19:15:51 +02:00
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Manuscript/G2-srDFT.tex
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@ -508,7 +508,7 @@ Except for the carbon dimer where we have taken the experimental equilibrium bon
Frozen-core calculations are defined as such: a \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 active MOs $\BasFC$ involved in the definition of the effective interaction refers to the non-frozen MOs.
The FC density-based correction is used consistently when the FC approximation was applied in WFT methods.
To estimate the CBS limit of each method, following Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}, we perform a two-point extrapolation of the correlation energies using the quadruple- and quintuple-$\zeta$ data that we add up to the HF energies obtained in the largest (i.e.~quintuple-$\zeta$) basis.
To estimate the CBS limit of each method, following Ref.~\onlinecite{HalHelJorKloKocOlsWil-CPL-98}, we perform a two-point X$^{-3}$ extrapolation of the correlation energies using the quadruple- and quintuple-$\zeta$ data that we add up to the HF energies obtained in the largest (i.e.~quintuple-$\zeta$) basis.
As the exFCI calculations are converged with a precision of about 0.1 {\kcal} on atomization energies, we can label those as near-FCI.
Hence, they will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2}.