Simple basis sets for molecular wavefunctions containing atoms from <i>Z</i> = 2 to <i>Z</i> = 54

Abstract

The double-zeta orbital exponents for Slater-type functions have been reoptimized for the ground state functions of the atoms with Z = 2 to the atoms with Z = 36, and accurately computed for the ground state wavefunctions of the atoms with Z = 37 to the atoms with Z = 54. Thus the entire series of basis sets for accurate double-zeta functions for the atoms from He(1S) to Xe(1S) are now available for molecular computations.