From chemistry-request@www.ccl.net Mon Mar 29 14:08:04 1999 Sender: mariano@zeus.fcq.unc.edu.ar Date: Mon, 29 Mar 1999 16:02:54 -0500 From: "Domingo Mariano A. Vera" To: CHEMISTRY@www.ccl.net Subject: Re: CCL:M:MOPAC partial atomic charges 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@zeus.fcq.unc.edu.ar