Subject: Re: CCL:M:MOPAC partial atomic charges

From: "Domingo Mariano A. Vera" <[email-masked]>
Date: Mon, 29 Mar 1999 16:02:54 -0500

Rudolf Kiralj wrote:
> 
> Dear NETTERS,
> 
> can anyone tell me, about the MOPAC default partial atomic charges, which
> appear in output files together with Cartesian atomic coordinates: are
> these charges Mulliken charges or of some other kind, how are they
> obtained???

Hi Rudolf

The partial atomic charges in AMPAC (I'm sure) and MOPAC (I think, at
least in version 5~7) arise from the simple Coulson analysis. You can
get a full Mulliken analysis using the keyword MULLIK.

Best regards,
Mariano
-- 
D. Mariano A. Vera
INFIQC / Departamento de Quimica Organica
Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba.
Ciudad Universitaria - 5000 Cordoba - ARGENTINA.
Voice: 54-351-4334170
Fax:   54-351-4333030
[email-masked]