Re: CCL:M:MOPAC partial atomic charges

From: "Domingo Mariano A. Vera" <mariano ^at^ zeus.fcq.unc.edu.ar>
Subject: Re: CCL:M:MOPAC partial atomic charges
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
 mariano ^at^ zeus.fcq.unc.edu.ar