Theoretical and Computational Chemistry

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

Peter Kraus Curtin University


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.

Version notes

v1.0 - version submitted to journal.


Thumbnail image of paper_v1.0.pdf
download asset paper_v1.0.pdf 0.41 MB [opens in a new tab]

Supplementary material

Thumbnail image of si_v1.0.pdf
download asset si_v1.0.pdf 0.40 MB [opens in a new tab]
si v1.0

Supplementary weblinks