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. The article proposes a basis set truncation scheme for modeling bimolecular noncovalent complexes based on atomic multipole interactions.