METHOD OF BASIS-SET CONSTRUCTION IN AB-INITIO CALCULATIONS OF MOLECULAR MAGNETIC-PROPERTIES

A physically justified method of construction of basis sets of the Slater- and Gauss-type functions for calculations of the molecular magnetic susceptibilities (chi) and NMR shielding constants (sigma) is suggested. It is based upon the inclusion of those response functions into the basis set, which were generated from the initial basis set functions by the electron angular momentum operator. The chi and sigma test calculations have been carried out for the ten-electron hydride molecules within the coupled scheme of the Hartree-Fock perturbation theory.