From av@ocirs4.unizh.ch  Sun Apr 17 00:29:03 1994
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Date: Sun, 17 Apr 1994 05:12:52 +0100
From: av@ocirs4.unizh.ch (Alexander Voityuk)
Message-Id: <9404170412.AA10623@ocirs4.unizh.ch>
To: chemistry@ccl.net
Subject: MNDO/d




Dear Netters:

John McKelvey from Research Labs Eastman Kodak Co.
 has posted:


<                                                    15 April 94
<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.......
<Comments?

Dear Mr. McKelvey, your information  about elaboration MNDO/d is not quite correct,
I am afraid.
Best Regards,

Dr. Alexander Voityuk

From steve@chemiris.cc.binghamton.edu  Sun Apr 17 02:29:06 1994
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Date: Sun, 17 Apr 1994 04:51:12 -0400 (EDT)
From: Steve Schafer <steve@chemiris.cc.binghamton.edu>
Subject: QSAR question
To: CHEMISTRY@ccl.net
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	I am doing a QSAR study utilizing proximately 200 compounds, and 
I need to know which method is the best in terms of geometry optimization 
and charges.  AM1 was my first choice, but a number of the compounds have 
sulfur and phosphor in them, and AM1 is not parameterized for these 
atoms.  How would MNDO do?  Any information would be of great help.

	Thanks in advance,

	Steven Schafer
	S.U.N.Y. Binghamton Chemistry Department