Re: MNDO/d softwares and sparkles

From: polowin.,at,.hyper.hyper.com (Joel Polowin)
Subject: Re: MNDO/d softwares and sparkles
Date: Tue, 4 Jul 95 12:59:30 -0400

 > 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
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