Basis set effects in Hartreendash;Fock studies on aromatic molecules: Hartreendash;Fock calculations of properties in benzene and hexafluorobenzene

摘要

A number of selected properties have been evaluated for the benzene and hexafluorbenzene molecules, using more than 20 different Gaussian basis sets. The effects of polarization functions have been studied and scaling of the orbital exponents in energyhyphen;optimized basis sets is commented on. The effects of extending the primitive basis sets are also discussed and the particular problems associated with LCAO studies on polar molecules are investigated.