Calculation of electric polarisabilities of simple molecular systems

Abstract

Electric polarisabilities for a wide variety of simple molecules have been calculated using coupled Hartree–Fock theory with extended basis CNDO wavefunctions. The parameters and exponents were not varied as the use of Murrell's parameters gives quite good results. Special attention was given to the selection of the basis set. The inclusion of full orbital sets of the first vacant shell on all the atoms of a molecule gives the most encouraging result.