On deviations in Ruedenberg energy formula for molecules

摘要

The deviation Dgr;=Eminus;3/2egr;kngr;kegr;kin the Ruedenberg2energy formula is discussed in terms of atomic parameters. The formula Dgr;sim;egr;a(Ezaminus;21ee) is found to give good approximation to Dgr;. Eaand Veearepresent the core energy and interelectronic energy of the constitutent atoms in the molecule.(AIP)