Basis set customization for modeling noncovalent interactions

In this article, a simple approach is proposed to reduce the basis set requirement for computing accurate interaction energies for bimolecular noncovalent complexes. A distributed multipole expansion is used to estimate the importance of basis functions in a given atom. Moderate truncation of basis sets results in reduced computational cost without compromising the accuracy. The approach was found fruitful for wavefunction-based methods and density functional theory approximation using the Dunning, Karlsruhe, and Jensen basis sets.