Inclusion of relativistic effects into ZDO methods. I. A quasi-relativistic CNDO/1

A version of the CNDO /1 method has been outlined that includes dominant relativistic effects. The method utilizes a nonempirical parametrization based on atomic Dirac–Fock calculations. The goal of this QR -CNDO /1 method lies in its applicability to molecules consisting of arbitrary atoms (z = 1–118). Applications to molecular geometries and ionization potentials for 50 molecules are presented.