The well-tempered GTF basis sets and their applications in the SCF calculations on N2, CO, Na2, and P2

Abstract

We have started to prepare a new family of high-quality Gaussian-type function basis sets capable of producing near Hartree–Fock atomic and molecular wave functions. A conspicuous feature of the family of basis sets is that many of the exponent parameters are shared among s-, p-, d-, and f-basis functions. In the present paper we report the first phase of the work covering atoms from Li to Ar, together with near Hartree–Fock calculations on N₂, CO, Na₂, and P₂ as the applications. A modified form of Raffenetti's contraction scheme is used.