Gaussian basis sets for low-lying excited states of neutral atoms with 2 ≤ Z ≤ 36

Abstract

The improved generator coordinate Hartree–Fock method is used to generate Gaussian basis sets for low-lying excited states of neutral atoms from He (Z = 2) to Kr (Z = 36). Then, excitation energies and orbital energies of the outermost orbitals of each symmetry are calculated and compared with the corresponding values obtained with numerical Hartree–Fock calculations. Besides this, the basis sets for Be (3P) and F (2P) are contracted by a standard procedure and, then, enriched with polarization functions. From these basis sets, total energies, dissociation energy, and bond length for BeF are calculated and compared with results obtained with other basis sets and with experimental values. The sets for He–Kr are useful in constructing basis sets for molecular calculations. Key words: improved generator coordinate Hartree–Fock method, Gaussian basis sets, low-lying excited states, neutral atoms.