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Basis Set Extrapolations for Density Functional Theory

preprint
submitted on 24.06.2020 and posted on 06.07.2020 by Peter Kraus
Improving results of correlated wavefunction theory calculations by extrapolating from successive basis sets is nowadays a common practice. However, such approaches are uncommon in density functional theory, especially due its faster convergence towards the basis set limit. In this work I present approaches for basis set extrapolation in density functional theory that enable users to obtain results of 4-zeta quality from 3- and 2-zeta calculations, i.e. at a fraction of the computational cost. The extrapolation techniques work well with modern density functionals and common basis sets.

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in Journal of Chemical Theory and Computation

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History

Email Address of Submitting Author

peter.kraus@curtin.edu.au

Institution

Curtin University

Country

Australia

ORCID For Submitting Author

0000-0002-4359-5003

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

v1.0 - first submitted version.

Exports

Read the published paper

in Journal of Chemical Theory and Computation

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Exports