DETERMINATION OF PHYSICALLY JUSTIFIED STO BASIS-SETS FOR MOLECULAR DIPOLE-MOMENT AND POLARIZABILITY CALCULATIONS

Two alternative methods of physically justified adaptation of the init ial STO basis set have been suggested for ab initio calculations of mo lecular electric properties. These have been based either on considera tion of the basis set dependence on the external electric field streng th or on its extension. Dipole moment and polarizability test calculat ions of ten-electron hydride molecules have demonstrated the effective ness and economy of the approaches suggested.