Structure unit group (SUG)-perturbed Gaussian basis sets used in Hartree-Fock calculation for molecules consisted of atoms (H, C, N, O)

Abstract

Four Gaussian basis sets (6-31G(d,p), cc-pVDZ, DGDZVP, Ahlrichs-pVDZ) similar in their contraction patterns are perturbed in various structure unit groups (SUGs) [Chem. Phys. 570(2023) 111890] comprised of atoms including H, C, N or O. All SUG-perturbed sets are subsequently stored in a database “SUG-GP” and applied to Hartree-Fock (HF) calculation. Under the SUG-perturbation, except for contracted Gaussian type orbitals (GTOs), all the primitive GTOs in former two sets are almost the same. The primitive GTO-exponents in former three sets are almost similar with each other. The SUG-perturbed sets generally yield the lower HF-energies and better Virial ratios than originals.