Subject: Re: MNDO/d softwares and sparkles

From: [email-masked] (Joel Polowin)
Date: Tue, 4 Jul 95 12:59:30 -0400

> Date: Fri, 30 Jun 1995 08:58:01 +0100
> From: [email-masked] (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
 
------------
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