Basis Set Extrapolations for Density Functional Theory

06 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


extrapolation methods

Supplementary materials

si v1.0

Supplementary weblinks


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