From owner-chemistry "-at-" ccl.net  Tue Jul  4 17:24:33 1995
Received: from www.hyper.com  for polowin -AatT- hyper.hyper.com
	by www.ccl.net (8.6.10/930601.1506) id RAA27563; Tue, 4 Jul 1995 17:12:03 -0400
Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id MAA07525; Tue, 4 Jul 1995 12:47:07 -0400
Received: by hyper.hyper.com (920330.SGI/920502.SGI)
	for  (- at -) www.hyper.com:bouyer (- at -) ext.jussieu.fr id AA09368; Tue, 4 Jul 95 12:59:30 -0400
Date: Tue, 4 Jul 95 12:59:30 -0400
From: polowin' at \`hyper.hyper.com (Joel Polowin)
Message-Id: <9507041659.AA09368 { *at * } hyper.hyper.com>
To: bouyer ( ( at ) ) ext.jussieu.fr (Frederic BOUYER)
Subject: Re:  MNDO/d softwares and sparkles
Cc: chemistry "at@at" ccl.net, hyperchem "at@at" www.hyper.com


> Date: Fri, 30 Jun 1995 08:58:01 +0100
> From: bouyer -AatT- ext.jussieu.fr (Frederic BOUYER)
> Subject: MNDO/d softwares and sparkles

> 2 - My  problem is that counter-cations, like Na, ..., are taken into
> account like sparkles; their charge is +1, ... . Is there a semi-empirical
> program, or new parameters of Mopac, or new hamiltonians, that treat
> correctly counter-cations? (except Hartree-Fock or DFT programs)

HyperChem has Na parameters for the CNDO/INDO and ZINDO/1 methods.  We'd
be interested in pointers to published parameters for other methods.

Regards,
Joel
 
------------
Joel Polowin, Ph.D.   Manager, Scientific Support
Email to: polowin -8 at 8- hyper.com      WWW: http://www.hyper.com/

Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
Info requests to: info # - at - # hyper.com    Support questions to: support # - at - # hyper.com
Email group: Send "subscribe hyperchem" to hyperchem-request \\at// hyper.com