Collect. Czech. Chem. Commun. 2003, 68, 211-239

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

Ivan Černušáka, Vladimir Kellöa,* and Andrzej J. Sadlejb

a Department of Physical Chemistry, Faculty of Sciences, Comenius University, Mlynska dolina, SK-842 15 Bratislava, Slovakia
b Department of Quantum Chemistry, Institute of Chemistry, Nicolaus Copernicus University, PL-87 100 Torun, Poland


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.

Keywords: Polarized basis sets; Atomic polarizabilities; Molecular electric properties; Group IIIA elements; Dipole moments; Gallium; Indium; Thallium; Fluorides; Main group metals; ROHF CCSD(T); Ab initio calculations.

References: 112 live references.