Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

Abstract

Two alternative methods of physically justified adaptation of the initial STO basis set have been suggested for ab initio calculations of molecular electric properties. These have been based either on consideration of the basis set dependence on the external electric field strength or on its extension. Dipole moment and polarizability test calculations of tenelectron hydride molecules have demonstrated the effectiveness and economy of the approaches suggested.