From: |
polowin %-% at %-% hyper.hyper.com (Joel Polowin) |
Date: |
Tue, 4 Jul 95 12:59:30 -0400 |
Subject: |
Re: MNDO/d softwares and sparkles |
> Date: Fri, 30 Jun 1995 08:58:01 +0100
> From: bouyer - at - 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/
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