Accurate Gaussian basis sets for second-row atoms and ions generated with the improved generator coordinate Hartree-Fock method

摘要

The improved generator coordinate Hartree-Fock (IGCHF) method is used to generate accurate Gaussian basis sets for the second-row neutral atoms, singly charged cations from Na~+ through Ar~+, and stable singly charged anions from Na~- through Cl~-. For all second-row atoms and ions studied, the ground-state energies obtained with the triply-optimized Gaussian basis sets (generated with the IGCHF method) are always better than those obtained with the original generator coordinate Hartree-Fock method, and do not differ from the corresponding numerical Hartree-Fock results by more than 0.8 millihartree.