Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

TLDR

The study plans to extend the list of optimized Gaussian‑type basis sets to include elements up to xenon in subsequent papers. The authors optimized Gaussian‑type orbital and auxiliary basis sets for atoms boron through neon and tested them on equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. The optimized basis sets yield reliable equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments, validating the optimization technique for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.

Abstract

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.