Contracted basis sets for electrical property calculations derived from Second-order Møller–Plesset theory atomic natural orbitals

Abstract.

 Using established methods based on correlated atomic natural orbitals (ANOs), sets of contracted polarization functions are derived for use in calculations of atomic and molecular electrical properties (especially electric moments, dipole polarizabilities and related property hypersurfaces). Through test calculations on Ne, Ar, NH₃ and CO₂, these polarization functions are shown to reproduce the accuracy of larger basis sets, to incorporate dynamical electron correlation effects and are economical to use in conjunction with sophisticated electron-correlation treatments. We also show how triple-zeta polarized ANO and double-zeta polarized ANO basis sets are constructed from these contracted polarization functions for use in the calculation of reliable zero-point vibrational averages of electrical properties.