Subject: "d" functions and the MNDO hamiltonian

From: <[email-masked]>
Date: Fri, 15 Apr 94 16:15:19 -0400

15 April 94
Dear Netters:

Given the recent discussions concerning semi-empirical hamiltonians,
and with Walter Thiel's  permission, I pass along the response to
an inquiry I made to him in early March concerning the status of
his paramerisations for MNDO/D.  The work already published by him 
on MNDO/D speaks for itself, and I feel it raises a question as to
duplication by other researchers. 

So.......

__________________________________________________________________

Dear John, 
                                                       11 March 94
 
Our distributed MNDO93 (UniChem) version contains MNDO/d parameters
for Na,Mg,Al,Si,P,S,Cl,Zn,Ge,As,Se,Br,Cd,Sn,Sb,Te,I,Hg (18 elements,
but only trivial metals). I still have to write up most of the
corresponding papers - only the Cl,Br,I paper has appeared, and the
Si paper is in press.
 
We have preliminary parameters for Ti,Cr,Mn,Fe,Ni,Cu,Zr,Hf and plan
to decide on the final formalism and parametrization within the
next 6 months. The transition metals have been more difficult than
the main-group elements (no surprise), and we just want to be sure
to do a good job (hence extensive tests).

Best Regards,

Walter Thiel

________________________________________

Comments?

John McKelvey
Research Labs
Eastman Kodak Co.
Rochester, N.Y. 14650-2216
Phone 716-477-3335
Fax   716-722-2327
E-Mail [email-masked]