Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability

Abstract

Recently, segmented contracted basis sets of triple and quadruple zeta valence quality plus polarization functions for the atoms from H to Ar were reported. In this work, with the objective of having a better description of electron affinities, polarizabilities, and hydrogen bonding, each of these sets was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were optimized for the anion at the Hartree–Fock (HF) and M ϕller–Plesset second-order (MP2) levels, respectively. This extends earlier work on segmented contracted double zeta valence basis set. In order to assess the quality of these sets, HF, MP2, and density functional theory calculations of electric dipole moment and static dipole polarizability and hyperpolarizability for a sample of molecules were carried out. The results are compared with theoretical and experimental values reported in the literature.