Computation of large systems with economic basis set: systems involving weak sodium–organic interaction

Abstract

We show that an economic basis set can describe systems involving sodium–organic interaction in ab initio calculations. Basis sets, in which the polarization and the diffuse functions are considered only for sodium and atoms of strong electronegativity of various Na-containing weakly bound systems, can predict geometric structures, dipole moments and binding energies with negligible basis set superposition error (BSSE), comparable to those using 6-31+G * in calculations with density functional theory. This study is expected to provide a general guideline for basis set selection in computations of large systems involving metal–organic interaction.