Properties of the benzene molecule near the Hartree-Fock limit

Abstract

The ground electronic state of the benzene molecule is studied with a (9s5p1d/4s1p)/[4s2p1d/2s1p] contracted Gaussian basis set in the traditional Hartree-Fock approximation. It is estimated that the Hartree-Fock limit is approached within 0.07 ± 0.02 a.u. Technical problems associated with large-scale calculations of this type are discussed. One-electron properties are determined, including second moments, average diamagnetic shielding constants, Hellmann-Feynman forces, electric-field gradients, and charge densities. Comparisons are made with the available experimental data and with other calculations.