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Basis Set Extrapolations for Density Functional Theory
preprintsubmitted on 24.06.2020, 04:10 and posted on 06.07.2020, 14:54 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.
Read the published paper
in Journal of Chemical Theory and Computation