Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA

Abstract

The idea of what is called the basis set polarization method is reviewed and the available polarized basis sets are surveyed. Following the basis set polarization approach and certain empirical rules developed earlier, the first-order polarized basis sets for the Group IIIA elements are generated. These basis sets have been developed for both nonrelativistic and spin-averaged Douglas-Kroll relativistic calculations. Their performance is tested in calculations of atomic dipole polarizabilities and in high-level-correlated calculations of the dipole moments of GaF, InF, and TlF. The relativistic effects have been found to significantly affect the calculated molecular dipole moments of the studied fluorides. The results are in satisfactory agreement with reference data. The present study completes the library of the first-order polarized basis sets for all atoms of the main groups of the Periodic Table.