Subject: ZINDO/1 Parameters

From: <[email-masked]>
Date: Mon, 17 Feb 1997 11:13:31 EST

From: Dr. Mark A. Plummer
      Marathon Oil Company
      Littleton, CO 80122
      303-347-5565 Phone
      303-347-5551 Fax
      [email-masked]

I am performing molecular structure analyses using ZINDO/1 in the
HYPERCHEM program.  Unfortunately, the HYPERCHEM program doesn't have a
parameter set for potassium.  I would appreciate any information
concerning any and all ZINDO/1 data for potassium.  I have obtained some
of the necessary parameters as follows:
  1) s- and p- orbital Slater exponents(a.u.) for computing the overlap
     and coulomb integrals -- 0.876 for each exponent,
  2) ionization potentials of s, p, & d orbitals(eV) at 4.34, 2.73, and
     1.67, respectively.
However, I need the s-,p- &d- orbital bond parameters(eV) used in
calculating resonance integrals.  From other data, I have estimated these
bond parameter at 6.44 each.  Is this latter number correct?