CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS: HF, MP2 AND DFT CALCULATIONS ON SECOND-ROW DIATOMIC HYDRIDES

Abstract

The performance of the previously proposed double zeta valence quality plus polarization functions (DZP) and augmented DZP (ADZP) basis sets is tested at the Hartree–Fock, second-order Møller–Plesset, and density functional levels of theory for the electronic ground state of the second-row diatomic hydrides. Total energy, second-order correlation energy, dissociation energy, bond length, vibrational frequency, and dipole moment are calculated and compared with results obtained with popular basis sets reported in the literature. It is shown that the DZP and ADZP basis sets in general provides better accuracy for a similar number of basis functions.