Theoretical and Computational Chemistry

Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

Peter Kraus Curtin University

Abstract

In this work, I derive a set of formulas for calculating extrapolation parameters based on the percentage of HF exchange and PT correlation within the functional recipe. I use a set of CBS energies from finite element calculations, calculated with PBE and related functionals, to do so.
The obtained extrapolation parameters perform better than previous, empirically-derived values. They are shown to be transferrable to non-PBE functionals, and the [2,3]-zeta extrapolations work well in cases with non-covalent character.

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v1.0 - version submitted to journal.

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Supplementary material

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