Ab-initio potential energy functions for scattering from energy-partitioned Ab-initio SCF intermolecular energies plus dispersion

Ab-initio intermolecular potential energy functions for scattering derived from separately fitting each term from energy-partitioned ab-initio SCF intermolecular calculations (plus dispersion) hold promise of being more accurate and more reliable than intermolecular potential energy functions fitted solely to total calculated ab-initio SCF intermolecular energies (plus dispersion). This procedure also will permit the derivation of ab-initio potential functions between much larger molecules than are customarily possible at present.