ON THE QUALITY OF VALENCE ELECTRONIC-TRANSITION AND IONIZATION ENERGIES OF MOLECULES CONTAINING N, O, F AND S HETEROATOMS CALCULATED USING A REPARAMETRIZED AND EXTENDED VERSION OF THE LNDO/S PERTCI METHOD

The LNDO/S PERTCI method for treating vertical valence electronic transitions and ionizations of chiefly organic molecules has been reparametrized for molecules containing N and O atoms and extended to systems containing F and S atoms including d AOs for sulfur. The quality of results is statistically judged on utilizing appropriate groupings of the transitions and ionizations considered.